(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide

C32H35N5O3 — CID 124540079

IUPAC(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide
SMILESN[C@]12Nc3ccccc3[C@@]1(C(=O)NCc1ccccc1)[C@@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O
InChIInChI=1S/C32H35N5O3/c33-32-30(40)37(24-16-8-3-9-17-24)27(28(38)34-20-22-12-4-1-5-13-22)31(32,25-18-10-11-19-26(25)36-32)29(39)35-21-23-14-6-2-7-15-23/h1-2,4-7,10-15,18-19,24,27,36H,3,8-9,16-17,20-21,33H2,(H,34,38)(H,35,39)/t27-,31+,32-/m1/s1
InChIKeyORLZBMOREWSGLL-RKVVATLDSA-N
MW537.66 g/mol
LogP3.18
Rot. Bonds7

About (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide

(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide (PubChem CID 124540079) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide.

Molecular Properties

Compound Name(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide
PubChem CID124540079
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide
SMILESN[C@]12Nc3ccccc3[C@@]1(C(=O)NCc1ccccc1)[C@@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O
InChIInChI=1S/C32H35N5O3/c33-32-30(40)37(24-16-8-3-9-17-24)27(28(38)34-20-22-12-4-1-5-13-22)31(32,25-18-10-11-19-26(25)36-32)29(39)35-21-23-14-6-2-7-15-23/h1-2,4-7,10-15,18-19,24,27,36H,3,8-9,16-17,20-21,33H2,(H,34,38)(H,35,39)/t27-,31+,32-/m1/s1
InChIKeyORLZBMOREWSGLL-RKVVATLDSA-N
XLogP3.18
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide with MolForge

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Related Compounds

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3a-amino-8b-benzyl-2-cyclohexyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 3522304
(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide
CID 46830330
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(3S)-3-N-benzylpiperidine-1,3-dicarboxamide
CID 9070998
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
CID 65018764
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187
N-benzylcyclobutanecarboxamide
CID 730128
(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089593
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide?
The IUPAC name of (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide (CID 124540079) is (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide.
What is the SMILES notation for (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide?
The canonical SMILES for (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide is N[C@]12Nc3ccccc3[C@@]1(C(=O)NCc1ccccc1)[C@@H](C(=O)NCc1ccccc1)N(C1CCCCC1)C2=O.
What is the InChIKey of (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide?
The InChIKey is ORLZBMOREWSGLL-RKVVATLDSA-N. The full InChI is InChI=1S/C32H35N5O3/c33-32-30(40)37(24-16-8-3-9-17-24)27(28(38)34-20-22-12-4-1-5-13-22)31(32,25-18-10-11-19-26(25)36-32)29(39)35-21-23-14-6-2-7-15-23/h1-2,4-7,10-15,18-19,24,27,36H,3,8-9,16-17,20-21,33H2,(H,34,38)(H,35,39)/t27-,31+,32-/m1/s1.
What are the key properties of (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide?
(1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8bR)-3a-amino-1-N,8b-N-dibenzyl-2-cyclohexyl-3-oxo-1,4-dihydropyrrolo[3,4-b]indole-1,8b-dicarboxamide is sourced from PubChem (CID 124540079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).