(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C24H31N3O3 — CID 134829867

IUPAC(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC(C)C)[C@@H](CO)N3C)cc1
InChIInChI=1S/C24H31N3O3/c1-15(2)25-24(29)27-12-11-19-22(14-28)26(3)21-10-7-17(13-20(21)23(19)27)16-5-8-18(30-4)9-6-16/h5-10,13,15,19,22-23,28H,11-12,14H2,1-4H3,(H,25,29)/t19-,22+,23-/m0/s1
InChIKeyIDGQQXFKIOSAER-PMOQBDJRSA-N
MW409.53 g/mol
LogP3.65
Rot. Bonds4

About (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 134829867) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID134829867
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC(C)C)[C@@H](CO)N3C)cc1
InChIInChI=1S/C24H31N3O3/c1-15(2)25-24(29)27-12-11-19-22(14-28)26(3)21-10-7-17(13-20(21)23(19)27)16-5-8-18(30-4)9-6-16/h5-10,13,15,19,22-23,28H,11-12,14H2,1-4H3,(H,25,29)/t19-,22+,23-/m0/s1
InChIKeyIDGQQXFKIOSAER-PMOQBDJRSA-N
XLogP3.65
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 134829867) is (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC(C)C)[C@@H](CO)N3C)cc1.
What is the InChIKey of (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is IDGQQXFKIOSAER-PMOQBDJRSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)25-24(29)27-12-11-19-22(14-28)26(3)21-10-7-17(13-20(21)23(19)27)16-5-8-18(30-4)9-6-16/h5-10,13,15,19,22-23,28H,11-12,14H2,1-4H3,(H,25,29)/t19-,22+,23-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 134829867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).