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

C24H36N4O2 — CID 28990937

IUPACN-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
SMILESCN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)CC1
InChIInChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,30)/t17-,19+/m0/s1
InChIKeyJNKHOYRPVPFPQZ-PKOBYXMFSA-N
MW412.58 g/mol
LogP2.88
Rot. Bonds3

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

N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide (PubChem CID 28990937) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[(1R,9S)-11-(1-methylpiperidin-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-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
PubChem CID28990937
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC NameN-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide
SMILESCN1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)CC1
InChIInChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,30)/t17-,19+/m0/s1
InChIKeyJNKHOYRPVPFPQZ-PKOBYXMFSA-N
XLogP2.88
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-(1-methylpiperidin-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-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide (CID 28990937) is N-[(1R,9S)-11-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide is CN1CCC(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-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide?
The InChIKey is JNKHOYRPVPFPQZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-26-11-9-20(10-12-26)27-14-17-13-19(16-27)23-21(7-8-22(29)28(23)15-17)25-24(30)18-5-3-2-4-6-18/h7-8,17-20H,2-6,9-16H2,1H3,(H,25,30)/t17-,19+/m0/s1.
What are the key properties of N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide?
N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide has a molecular weight of 412.58 g/mol, XLogP of 2.88, 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-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 28990937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).