N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide

C25H36N4O3 — CID 40724403

IUPACN-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
SMILESCC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)CC1
InChIInChI=1S/C25H36N4O3/c1-17(30)27-11-9-21(10-12-27)28-14-18-13-20(16-28)24-22(7-8-23(31)29(24)15-18)26-25(32)19-5-3-2-4-6-19/h7-8,18-21H,2-6,9-16H2,1H3,(H,26,32)/t18-,20+/m0/s1
InChIKeyRVMGCHBRIKTQMZ-AZUAARDMSA-N
MW440.59 g/mol
LogP2.80
Rot. Bonds3

About N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide

N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide (PubChem CID 40724403) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
PubChem CID40724403
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
SMILESCC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)CC1
InChIInChI=1S/C25H36N4O3/c1-17(30)27-11-9-21(10-12-27)28-14-18-13-20(16-28)24-22(7-8-23(31)29(24)15-18)26-25(32)19-5-3-2-4-6-19/h7-8,18-21H,2-6,9-16H2,1H3,(H,26,32)/t18-,20+/m0/s1
InChIKeyRVMGCHBRIKTQMZ-AZUAARDMSA-N
XLogP2.80
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide 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 N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide (CID 40724403) is N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide is CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)CC1.
What is the InChIKey of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide?
The InChIKey is RVMGCHBRIKTQMZ-AZUAARDMSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17(30)27-11-9-21(10-12-27)28-14-18-13-20(16-28)24-22(7-8-23(31)29(24)15-18)26-25(32)19-5-3-2-4-6-19/h7-8,18-21H,2-6,9-16H2,1H3,(H,26,32)/t18-,20+/m0/s1.
What are the key properties of N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide?
N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide has a molecular weight of 440.59 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 40724403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).