(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

C27H26N6O2 — CID 170265609

IUPAC(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
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N6O2/c34-26(28-22-10-5-9-20(15-22)25-29-31-32-30-25)24-16-19-8-3-4-11-23(19)33(24)27(35)21-13-12-17-6-1-2-7-18(17)14-21/h1-2,5-7,9-10,12-15,19,23-24H,3-4,8,11,16H2,(H,28,34)(H,29,30,31,32)/t19-,23-,24+/m1/s1
InChIKeyWCUOYAKPKZQGSJ-FOVJLYNBSA-N
MW466.55 g/mol
LogP4.43
Rot. Bonds4

About (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

(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 (PubChem CID 170265609) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170265609
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name(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
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N6O2/c34-26(28-22-10-5-9-20(15-22)25-29-31-32-30-25)24-16-19-8-3-4-11-23(19)33(24)27(35)21-13-12-17-6-1-2-7-18(17)14-21/h1-2,5-7,9-10,12-15,19,23-24H,3-4,8,11,16H2,(H,28,34)(H,29,30,31,32)/t19-,23-,24+/m1/s1
InChIKeyWCUOYAKPKZQGSJ-FOVJLYNBSA-N
XLogP4.43
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739
1-(4-bromonaphthalene-2-carbonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 166373992
N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-2-carboxamide
CID 43712968
2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 47090980
(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154852242
(2S,3aS,7aR)-N-(3-ethynylphenyl)-1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 129418941
2-[[3-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941735
(3R)-1-(4-chlorobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide
CID 41076935
1-(2,3-dibromobenzoyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 166373996
1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56510321

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (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?
The InChIKey is WCUOYAKPKZQGSJ-FOVJLYNBSA-N. The full InChI is InChI=1S/C27H26N6O2/c34-26(28-22-10-5-9-20(15-22)25-29-31-32-30-25)24-16-19-8-3-4-11-23(19)33(24)27(35)21-13-12-17-6-1-2-7-18(17)14-21/h1-2,5-7,9-10,12-15,19,23-24H,3-4,8,11,16H2,(H,28,34)(H,29,30,31,32)/t19-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170265609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).