(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C27H34N2O3 — CID 154852242

IUPAC(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCC1CCCC(O)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H34N2O3/c30-23-10-5-6-18(14-23)17-28-26(31)25-16-21-9-3-4-11-24(21)29(25)27(32)22-13-12-19-7-1-2-8-20(19)15-22/h1-2,7-8,12-13,15,18,21,23-25,30H,3-6,9-11,14,16-17H2,(H,28,31)/t18?,21-,23?,24-,25-/m0/s1
InChIKeyOKZZCGIFVFVRRX-UVQYUADUSA-N
MW434.58 g/mol
LogP4.28
Rot. Bonds4

About (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 154852242) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID154852242
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCC1CCCC(O)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H34N2O3/c30-23-10-5-6-18(14-23)17-28-26(31)25-16-21-9-3-4-11-24(21)29(25)27(32)22-13-12-19-7-1-2-8-20(19)15-22/h1-2,7-8,12-13,15,18,21,23-25,30H,3-6,9-11,14,16-17H2,(H,28,31)/t18?,21-,23?,24-,25-/m0/s1
InChIKeyOKZZCGIFVFVRRX-UVQYUADUSA-N
XLogP4.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(ethylamino)ethyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119506894
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
(2S,3aS,7aS)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 166373925
2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739
N-[(3-hydroxycyclohexyl)methyl]-2-naphthalen-2-ylacetamide
CID 111460495
(2S,3aR,7aR)-1-(naphthalene-2-carbonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 170265609
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
N-[(3-hydroxycyclohexyl)methyl]-N'-naphthalen-2-yloxamide
CID 111490653
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
3-[(naphthalen-2-ylamino)methyl]cyclohexan-1-ol
CID 106136822

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 154852242) is (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(NCC1CCCC(O)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is OKZZCGIFVFVRRX-UVQYUADUSA-N. The full InChI is InChI=1S/C27H34N2O3/c30-23-10-5-6-18(14-23)17-28-26(31)25-16-21-9-3-4-11-24(21)29(25)27(32)22-13-12-19-7-1-2-8-20(19)15-22/h1-2,7-8,12-13,15,18,21,23-25,30H,3-6,9-11,14,16-17H2,(H,28,31)/t18?,21-,23?,24-,25-/m0/s1.
What are the key properties of (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 154852242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).