(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C31H42N4O2 — CID 3067408

IUPAC(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESC=CCN1C[C@H](C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C31H42N4O2/c1-2-16-34-20-22(17-26-25-14-9-15-27-29(25)21(19-32-27)18-28(26)34)30(36)35(24-12-7-4-8-13-24)31(37)33-23-10-5-3-6-11-23/h2,9,14-15,19,22-24,26,28,32H,1,3-8,10-13,16-18,20H2,(H,33,37)/t22-,26?,28-/m1/s1
InChIKeyKEDDKARVIULJAC-DSMQGRJBSA-N
MW502.70 g/mol
LogP5.89
Rot. Bonds5

About (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 3067408) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID3067408
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESC=CCN1C[C@H](C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C31H42N4O2/c1-2-16-34-20-22(17-26-25-14-9-15-27-29(25)21(19-32-27)18-28(26)34)30(36)35(24-12-7-4-8-13-24)31(37)33-23-10-5-3-6-11-23/h2,9,14-15,19,22-24,26,28,32H,1,3-8,10-13,16-18,20H2,(H,33,37)/t22-,26?,28-/m1/s1
InChIKeyKEDDKARVIULJAC-DSMQGRJBSA-N
XLogP5.89
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 3067408) is (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is C=CCN1C[C@H](C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is KEDDKARVIULJAC-DSMQGRJBSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-2-16-34-20-22(17-26-25-14-9-15-27-29(25)21(19-32-27)18-28(26)34)30(36)35(24-12-7-4-8-13-24)31(37)33-23-10-5-3-6-11-23/h2,9,14-15,19,22-24,26,28,32H,1,3-8,10-13,16-18,20H2,(H,33,37)/t22-,26?,28-/m1/s1.
What are the key properties of (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 3067408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).