9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione

C28H32N6O4 — CID 166454321

IUPAC9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
SMILESO=C1NCCCCCn2c(nc3ccc(C(=O)N4CCN(C5COC5)CC4)cc32)NC(=O)c2cccc1c2
InChIInChI=1S/C28H32N6O4/c35-25-19-5-4-6-20(15-19)26(36)31-28-30-23-8-7-21(16-24(23)34(28)10-3-1-2-9-29-25)27(37)33-13-11-32(12-14-33)22-17-38-18-22/h4-8,15-16,22H,1-3,9-14,17-18H2,(H,29,35)(H,30,31,36)
InChIKeyMCUJDABNNPGFSU-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.36
Rot. Bonds2

About 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione

9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione (PubChem CID 166454321) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione.

Molecular Properties

Compound Name9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
PubChem CID166454321
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
SMILESO=C1NCCCCCn2c(nc3ccc(C(=O)N4CCN(C5COC5)CC4)cc32)NC(=O)c2cccc1c2
InChIInChI=1S/C28H32N6O4/c35-25-19-5-4-6-20(15-19)26(36)31-28-30-23-8-7-21(16-24(23)34(28)10-3-1-2-9-29-25)27(37)33-13-11-32(12-14-33)22-17-38-18-22/h4-8,15-16,22H,1-3,9-14,17-18H2,(H,29,35)(H,30,31,36)
InChIKeyMCUJDABNNPGFSU-UHFFFAOYSA-N
XLogP2.36
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione with MolForge

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Related Compounds

tert-butyl 4-(2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carbonyl)piperazine-1-carboxylate
CID 166454368
13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454191
(4-cyclohexylpiperazin-1-yl)-(6-pyridin-3-yl-3-pyridinyl)methanone
CID 53149742
4-[3-(3-piperidin-1-ylazetidine-1-carbonyl)phenyl]-1H-pyrimidin-6-one
CID 136930395
(4-cyclohexylpiperazin-1-yl)-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]methanone
CID 46350563
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430
(2-phenyl-3-pyridin-4-ylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 135300433
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
(3-hydroxybenzotriazol-5-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 18714275
10-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-13-methyl-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454273
5-(4-propan-2-ylpiperazine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070690

Frequently Asked Questions

What is the IUPAC name of 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
The IUPAC name of 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione (CID 166454321) is 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione.
What is the SMILES notation for 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
The canonical SMILES for 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione is O=C1NCCCCCn2c(nc3ccc(C(=O)N4CCN(C5COC5)CC4)cc32)NC(=O)c2cccc1c2.
What is the InChIKey of 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
The InChIKey is MCUJDABNNPGFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c35-25-19-5-4-6-20(15-19)26(36)31-28-30-23-8-7-21(16-24(23)34(28)10-3-1-2-9-29-25)27(37)33-13-11-32(12-14-33)22-17-38-18-22/h4-8,15-16,22H,1-3,9-14,17-18H2,(H,29,35)(H,30,31,36).
What are the key properties of 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione has a molecular weight of 516.60 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione is sourced from PubChem (CID 166454321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).