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

C24H30N2O4 — CID 146120480

IUPAC(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESCOc1cccc(NC(=O)N2C[C@@H](COCC(C)C)[C@@H]3COc4ccccc4[C@@H]32)c1
InChIInChI=1S/C24H30N2O4/c1-16(2)13-29-14-17-12-26(24(27)25-18-7-6-8-19(11-18)28-3)23-20-9-4-5-10-22(20)30-15-21(17)23/h4-11,16-17,21,23H,12-15H2,1-3H3,(H,25,27)/t17-,21-,23-/m0/s1
InChIKeyZSAMNNGVZUYPBL-HYVJGQCMSA-N
MW410.51 g/mol
LogP4.58
Rot. Bonds6

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

(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (PubChem CID 146120480) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
PubChem CID146120480
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESCOc1cccc(NC(=O)N2C[C@@H](COCC(C)C)[C@@H]3COc4ccccc4[C@@H]32)c1
InChIInChI=1S/C24H30N2O4/c1-16(2)13-29-14-17-12-26(24(27)25-18-7-6-8-19(11-18)28-3)23-20-9-4-5-10-22(20)30-15-21(17)23/h4-11,16-17,21,23H,12-15H2,1-3H3,(H,25,27)/t17-,21-,23-/m0/s1
InChIKeyZSAMNNGVZUYPBL-HYVJGQCMSA-N
XLogP4.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,9bR)-N-(3-methoxyphenyl)-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-(4-chloro-3-methylphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120482
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120575
(2S)-N-(3-methoxyphenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 51856233
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
1-N-(3-methoxyphenyl)-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 646616
(1R)-1-(2-chlorophenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768727
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2409443
N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
CID 669610
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (CID 146120480) is (3S,3aS,9bR)-N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is COc1cccc(NC(=O)N2C[C@@H](COCC(C)C)[C@@H]3COc4ccccc4[C@@H]32)c1.
What is the InChIKey of (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The InChIKey is ZSAMNNGVZUYPBL-HYVJGQCMSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16(2)13-29-14-17-12-26(24(27)25-18-7-6-8-19(11-18)28-3)23-20-9-4-5-10-22(20)30-15-21(17)23/h4-11,16-17,21,23H,12-15H2,1-3H3,(H,25,27)/t17-,21-,23-/m0/s1.
What are the key properties of (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-N-(3-methoxyphenyl)-3-(2-methylpropoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 146120480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).