(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate

C52H65Cl4N9O7 — CID 159752842

IUPAC(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2.CCOC(=O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCNC2.NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H32Cl2N4O4.C18H26N4O3.C7H7Cl2N/c1-2-37-27(36)18-12-21-4-3-5-22(13-18)33(21)26(35)24-15-23-16-31(8-9-32(23)30-24)25(34)7-6-17-10-19(28)14-20(29)11-17;1-2-25-18(24)12-8-13-4-3-5-14(9-12)22(13)17(23)16-10-15-11-19-6-7-21(15)20-16;8-6-1-5(4-10)2-7(9)3-6/h10-11,14-15,18,21-22H,2-9,12-13,16H2,1H3;10,12-14,19H,2-9,11H2,1H3;1-3H,4,10H2
InChIKeyNDWFKYFGSSIWSS-UHFFFAOYSA-N
MW1069.96 g/mol
LogP8.28
Rot. Bonds10

About (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate

(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 159752842) has the molecular formula C52H65Cl4N9O7 and a molecular weight of 1069.96 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID159752842
Molecular FormulaC52H65Cl4N9O7
Molecular Weight1069.96 g/mol
Exact Mass1067.38
IUPAC Name(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2.CCOC(=O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCNC2.NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H32Cl2N4O4.C18H26N4O3.C7H7Cl2N/c1-2-37-27(36)18-12-21-4-3-5-22(13-18)33(21)26(35)24-15-23-16-31(8-9-32(23)30-24)25(34)7-6-17-10-19(28)14-20(29)11-17;1-2-25-18(24)12-8-13-4-3-5-14(9-12)22(13)17(23)16-10-15-11-19-6-7-21(15)20-16;8-6-1-5(4-10)2-7(9)3-6/h10-11,14-15,18,21-22H,2-9,12-13,16H2,1H3;10,12-14,19H,2-9,11H2,1H3;1-3H,4,10H2
InChIKeyNDWFKYFGSSIWSS-UHFFFAOYSA-N
XLogP8.28
TPSA187.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.96
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

1-[2-(9-azabicyclo[3.3.1]nonane-9-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90460896
9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 158558529
5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 90460847
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
ethyl 5-cyclobutyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 176717659
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
1-(4-methylsulfonylpiperazin-1-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propan-1-one
CID 70775835
1,3-dihydroisoindol-2-yl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone
CID 50973577
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
CID 154889232
9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 123360912

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate (CID 159752842) is (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)CCc1cc(Cl)cc(Cl)c1)C2.CCOC(=O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCNC2.NCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is NDWFKYFGSSIWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O4.C18H26N4O3.C7H7Cl2N/c1-2-37-27(36)18-12-21-4-3-5-22(13-18)33(21)26(35)24-15-23-16-31(8-9-32(23)30-24)25(34)7-6-17-10-19(28)14-20(29)11-17;1-2-25-18(24)12-8-13-4-3-5-14(9-12)22(13)17(23)16-10-15-11-19-6-7-21(15)20-16;8-6-1-5(4-10)2-7(9)3-6/h10-11,14-15,18,21-22H,2-9,12-13,16H2,1H3;10,12-14,19H,2-9,11H2,1H3;1-3H,4,10H2.
What are the key properties of (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate?
(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 1069.96 g/mol, XLogP of 8.28, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 159752842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).