6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one

C148H126F4N16O13 — CID 163757368

IUPAC6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCC1CCN(C(=O)c2ccc3c(-c4cnc5c(c4)CN(C)C5=O)cccc3c2)CC1.O=C(O)c1c(F)cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CC2(CCC2)C1.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CC=CCC1.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CCCC2CC21.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C26H23N3O2.2C25H21N3O2.C25H25N3O2.C24H19N3O2.C23H17F4NO3/c30-25-24-10-7-17(12-21(24)13-27-28-25)22-6-2-3-16-11-18(8-9-23(16)22)26(31)29-14-19-4-1-5-20(19)15-29;29-24-22-9-6-16(12-19(22)14-26-27-24)20-5-1-3-15-11-18(7-8-21(15)20)25(30)28-10-2-4-17-13-23(17)28;29-23-22-8-5-17(12-19(22)13-26-27-23)20-4-1-3-16-11-18(6-7-21(16)20)24(30)28-14-25(15-28)9-2-10-25;1-16-8-10-28(11-9-16)24(29)18-6-7-22-17(12-18)4-3-5-21(22)19-13-20-15-27(2)25(30)23(20)26-14-19;28-23-22-10-7-17(14-19(22)15-25-26-23)20-6-4-5-16-13-18(8-9-21(16)20)24(29)27-11-2-1-3-12-27;24-18-11-15(12-19(25)20(18)22(30)31)16-3-1-2-13-10-14(4-5-17(13)16)21(29)28-8-6-23(26,27)7-9-28/h2-3,6-13,19-20H,1,4-5,14-15H2,(H,28,30);1,3,5-9,11-12,14,17,23H,2,4,10,13H2,(H,27,29);1,3-8,11-13H,2,9-10,14-15H2,(H,27,29);3-7,12-14,16H,8-11,15H2,1-2H3;1-2,4-10,13-15H,3,11-12H2,(H,26,28);1-5,10-12H,6-9H2,(H,30,31)/t19-,20+;;;;;
InChIKeyLVFSQJCJAPSMPK-DKUOOZDLSA-N
MW2412.73 g/mol
LogP27.21
Rot. Bonds13

About 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one

6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 163757368) has the molecular formula C148H126F4N16O13 and a molecular weight of 2412.73 g/mol. Its IUPAC name is 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID163757368
Molecular FormulaC148H126F4N16O13
Molecular Weight2412.73 g/mol
Exact Mass2410.96
IUPAC Name6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCC1CCN(C(=O)c2ccc3c(-c4cnc5c(c4)CN(C)C5=O)cccc3c2)CC1.O=C(O)c1c(F)cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CC2(CCC2)C1.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CC=CCC1.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CCCC2CC21.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C26H23N3O2.2C25H21N3O2.C25H25N3O2.C24H19N3O2.C23H17F4NO3/c30-25-24-10-7-17(12-21(24)13-27-28-25)22-6-2-3-16-11-18(8-9-23(16)22)26(31)29-14-19-4-1-5-20(19)15-29;29-24-22-9-6-16(12-19(22)14-26-27-24)20-5-1-3-15-11-18(7-8-21(15)20)25(30)28-10-2-4-17-13-23(17)28;29-23-22-8-5-17(12-19(22)13-26-27-23)20-4-1-3-16-11-18(6-7-21(16)20)24(30)28-14-25(15-28)9-2-10-25;1-16-8-10-28(11-9-16)24(29)18-6-7-22-17(12-18)4-3-5-21(22)19-13-20-15-27(2)25(30)23(20)26-14-19;28-23-22-10-7-17(14-19(22)15-25-26-23)20-6-4-5-16-13-18(8-9-21(16)20)24(29)27-11-2-1-3-12-27;24-18-11-15(12-19(25)20(18)22(30)31)16-3-1-2-13-10-14(4-5-17(13)16)21(29)28-8-6-23(26,27)7-9-28/h2-3,6-13,19-20H,1,4-5,14-15H2,(H,28,30);1,3,5-9,11-12,14,17,23H,2,4,10,13H2,(H,27,29);1,3-8,11-13H,2,9-10,14-15H2,(H,27,29);3-7,12-14,16H,8-11,15H2,1-2H3;1-2,4-10,13-15H,3,11-12H2,(H,26,28);1-5,10-12H,6-9H2,(H,30,31)/t19-,20+;;;;;
InChIKeyLVFSQJCJAPSMPK-DKUOOZDLSA-N
XLogP27.21
TPSA375.36 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002412.73
LogP ≤ 527.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 163757368) is 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one is CC1CCN(C(=O)c2ccc3c(-c4cnc5c(c4)CN(C)C5=O)cccc3c2)CC1.O=C(O)c1c(F)cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CC2(CCC2)C1.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CC=CCC1.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1CCCC2CC21.O=C(c1ccc2c(-c3ccc4c(=O)[nH]ncc4c3)cccc2c1)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is LVFSQJCJAPSMPK-DKUOOZDLSA-N. The full InChI is InChI=1S/C26H23N3O2.2C25H21N3O2.C25H25N3O2.C24H19N3O2.C23H17F4NO3/c30-25-24-10-7-17(12-21(24)13-27-28-25)22-6-2-3-16-11-18(8-9-23(16)22)26(31)29-14-19-4-1-5-20(19)15-29;29-24-22-9-6-16(12-19(22)14-26-27-24)20-5-1-3-15-11-18(7-8-21(15)20)25(30)28-10-2-4-17-13-23(17)28;29-23-22-8-5-17(12-19(22)13-26-27-23)20-4-1-3-16-11-18(6-7-21(16)20)24(30)28-14-25(15-28)9-2-10-25;1-16-8-10-28(11-9-16)24(29)18-6-7-22-17(12-18)4-3-5-21(22)19-13-20-15-27(2)25(30)23(20)26-14-19;28-23-22-10-7-17(14-19(22)15-25-26-23)20-6-4-5-16-13-18(8-9-21(16)20)24(29)27-11-2-1-3-12-27;24-18-11-15(12-19(25)20(18)22(30)31)16-3-1-2-13-10-14(4-5-17(13)16)21(29)28-8-6-23(26,27)7-9-28/h2-3,6-13,19-20H,1,4-5,14-15H2,(H,28,30);1,3,5-9,11-12,14,17,23H,2,4,10,13H2,(H,27,29);1,3-8,11-13H,2,9-10,14-15H2,(H,27,29);3-7,12-14,16H,8-11,15H2,1-2H3;1-2,4-10,13-15H,3,11-12H2,(H,26,28);1-5,10-12H,6-9H2,(H,30,31)/t19-,20+;;;;;.
What are the key properties of 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one?
6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 2412.73 g/mol, XLogP of 27.21, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azabicyclo[4.1.0]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-[6-(2-azaspiro[3.3]heptane-2-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid;6-[6-(3,6-dihydro-2H-pyridine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one;6-methyl-3-[6-(4-methylpiperidine-1-carbonyl)naphthalen-1-yl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 163757368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).