(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C24H31N3O3 — CID 134829717

IUPAC(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCCCNC(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccc(OC)cc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C24H31N3O3/c1-4-12-25-24(29)27-13-11-19-22(15-28)26(2)21-10-7-17(14-20(21)23(19)27)16-5-8-18(30-3)9-6-16/h5-10,14,19,22-23,28H,4,11-13,15H2,1-3H3,(H,25,29)/t19-,22+,23-/m1/s1
InChIKeyPWUKHVFSZKAVRO-WTIAFYNJSA-N
MW409.53 g/mol
LogP3.66
Rot. Bonds5

About (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 134829717) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID134829717
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCCCNC(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccc(OC)cc3)ccc1N(C)[C@H]2CO
InChIInChI=1S/C24H31N3O3/c1-4-12-25-24(29)27-13-11-19-22(15-28)26(2)21-10-7-17(14-20(21)23(19)27)16-5-8-18(30-3)9-6-16/h5-10,14,19,22-23,28H,4,11-13,15H2,1-3H3,(H,25,29)/t19-,22+,23-/m1/s1
InChIKeyPWUKHVFSZKAVRO-WTIAFYNJSA-N
XLogP3.66
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 134829717) is (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CCCNC(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccc(OC)cc3)ccc1N(C)[C@H]2CO.
What is the InChIKey of (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is PWUKHVFSZKAVRO-WTIAFYNJSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-12-25-24(29)27-13-11-19-22(15-28)26(2)21-10-7-17(14-20(21)23(19)27)16-5-8-18(30-3)9-6-16/h5-10,14,19,22-23,28H,4,11-13,15H2,1-3H3,(H,25,29)/t19-,22+,23-/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 134829717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).