(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide

C29H29N3O — CID 10252434

IUPAC(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1NC2(CCCCC2)c2[nH]c3ccccc3c2[C@H]1c1ccccc1
InChIInChI=1S/C29H29N3O/c33-28(30-21-14-6-2-7-15-21)26-24(20-12-4-1-5-13-20)25-22-16-8-9-17-23(22)31-27(25)29(32-26)18-10-3-11-19-29/h1-2,4-9,12-17,24,26,31-32H,3,10-11,18-19H2,(H,30,33)/t24-,26+/m1/s1
InChIKeyRLOJUZGJBIOYNY-RSXGOPAZSA-N
MW435.57 g/mol
LogP6.07
Rot. Bonds3

About (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide

(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide (PubChem CID 10252434) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
PubChem CID10252434
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1NC2(CCCCC2)c2[nH]c3ccccc3c2[C@H]1c1ccccc1
InChIInChI=1S/C29H29N3O/c33-28(30-21-14-6-2-7-15-21)26-24(20-12-4-1-5-13-20)25-22-16-8-9-17-23(22)31-27(25)29(32-26)18-10-3-11-19-29/h1-2,4-9,12-17,24,26,31-32H,3,10-11,18-19H2,(H,30,33)/t24-,26+/m1/s1
InChIKeyRLOJUZGJBIOYNY-RSXGOPAZSA-N
XLogP6.07
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369933
tert-butyl (3S,4S)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369935
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369940
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
(1S,4S)-5',5'-dimethyl-4-phenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-cyclohexane]-1'-one
CID 2554408
N-phenyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203609
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
3-amino-4-oxo-N-phenylazetidine-2-carboxamide
CID 14230695
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide?
The IUPAC name of (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide (CID 10252434) is (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide.
What is the SMILES notation for (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide?
The canonical SMILES for (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide is O=C(Nc1ccccc1)[C@H]1NC2(CCCCC2)c2[nH]c3ccccc3c2[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide?
The InChIKey is RLOJUZGJBIOYNY-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H29N3O/c33-28(30-21-14-6-2-7-15-21)26-24(20-12-4-1-5-13-20)25-22-16-8-9-17-23(22)31-27(25)29(32-26)18-10-3-11-19-29/h1-2,4-9,12-17,24,26,31-32H,3,10-11,18-19H2,(H,30,33)/t24-,26+/m1/s1.
What are the key properties of (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide?
(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 6.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide is sourced from PubChem (CID 10252434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).