(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide

C24H29ClN2O3 — CID 146120482

IUPAC(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@H](COCC(C)C)[C@@H]3COc4ccccc4[C@@H]32)ccc1Cl
InChIInChI=1S/C24H29ClN2O3/c1-15(2)12-29-13-17-11-27(24(28)26-18-8-9-21(25)16(3)10-18)23-19-6-4-5-7-22(19)30-14-20(17)23/h4-10,15,17,20,23H,11-14H2,1-3H3,(H,26,28)/t17-,20-,23-/m0/s1
InChIKeyCPTIYRWAGHOLLA-NYDSKATKSA-N
MW428.96 g/mol
LogP5.53
Rot. Bonds5

About (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide

(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (PubChem CID 146120482) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
PubChem CID146120482
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESCc1cc(NC(=O)N2C[C@@H](COCC(C)C)[C@@H]3COc4ccccc4[C@@H]32)ccc1Cl
InChIInChI=1S/C24H29ClN2O3/c1-15(2)12-29-13-17-11-27(24(28)26-18-8-9-21(25)16(3)10-18)23-19-6-4-5-7-22(19)30-14-20(17)23/h4-10,15,17,20,23H,11-14H2,1-3H3,(H,26,28)/t17-,20-,23-/m0/s1
InChIKeyCPTIYRWAGHOLLA-NYDSKATKSA-N
XLogP5.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide with MolForge

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Related Compounds

(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120480
(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120561
(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120498
[(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-4-ylmethanone
CID 146120595
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361729
[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone
CID 146120527
(3S,3aS,9bR)-N-cyclopropyl-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120809
(2R)-N-(4-chloro-3-methylphenyl)-2-methyl-4-phenylbutanamide
CID 59895134
2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805625
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
CID 170264446

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (CID 146120482) is (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is Cc1cc(NC(=O)N2C[C@@H](COCC(C)C)[C@@H]3COc4ccccc4[C@@H]32)ccc1Cl.
What is the InChIKey of (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The InChIKey is CPTIYRWAGHOLLA-NYDSKATKSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-15(2)12-29-13-17-11-27(24(28)26-18-8-9-21(25)16(3)10-18)23-19-6-4-5-7-22(19)30-14-20(17)23/h4-10,15,17,20,23H,11-14H2,1-3H3,(H,26,28)/t17-,20-,23-/m0/s1.
What are the key properties of (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-N-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 146120482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).