(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

C32H36FN3O3 — CID 166373925

IUPAC(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
SMILESO=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H36FN3O3/c33-27-17-21(9-12-29(27)35-15-13-26(37)14-16-35)20-34-31(38)30-19-24-7-3-4-8-28(24)36(30)32(39)25-11-10-22-5-1-2-6-23(22)18-25/h1-2,5-6,9-12,17-18,24,26,28,30,37H,3-4,7-8,13-16,19-20H2,(H,34,38)/t24-,28-,30-/m0/s1
InChIKeyVLGZKBQCAWSYEM-GVTDLTHXSA-N
MW529.66 g/mol
LogP5.03
Rot. Bonds5

About (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

(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 (PubChem CID 166373925) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166373925
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name(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
SMILESO=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H36FN3O3/c33-27-17-21(9-12-29(27)35-15-13-26(37)14-16-35)20-34-31(38)30-19-24-7-3-4-8-28(24)36(30)32(39)25-11-10-22-5-1-2-6-23(22)18-25/h1-2,5-6,9-12,17-18,24,26,28,30,37H,3-4,7-8,13-16,19-20H2,(H,34,38)/t24-,28-,30-/m0/s1
InChIKeyVLGZKBQCAWSYEM-GVTDLTHXSA-N
XLogP5.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154852242
2-cyclopentyl-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 87036335
N-[2-(ethylamino)ethyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119506894
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 110904323
2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-nitrocyclopropane-1-carboxamide
CID 71886355
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739
1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55979650
trans-(1R,2R)-2-(3-chlorophenyl)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 95764847
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-methylcyclopropyl)urea
CID 110929833
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide
CID 91641732
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(1-methylcyclobutyl)urea
CID 109397854

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (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?
The InChIKey is VLGZKBQCAWSYEM-GVTDLTHXSA-N. The full InChI is InChI=1S/C32H36FN3O3/c33-27-17-21(9-12-29(27)35-15-13-26(37)14-16-35)20-34-31(38)30-19-24-7-3-4-8-28(24)36(30)32(39)25-11-10-22-5-1-2-6-23(22)18-25/h1-2,5-6,9-12,17-18,24,26,28,30,37H,3-4,7-8,13-16,19-20H2,(H,34,38)/t24-,28-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166373925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).