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

C28H31N3O4 — CID 54666099

IUPAC(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2OC)[C@@H](CO)N3C)c1
InChIInChI=1S/C28H31N3O4/c1-30-24-12-11-19(18-7-6-8-20(15-18)34-2)16-22(24)27-21(25(30)17-32)13-14-31(27)28(33)29-23-9-4-5-10-26(23)35-3/h4-12,15-16,21,25,27,32H,13-14,17H2,1-3H3,(H,29,33)/t21-,25+,27-/m0/s1
InChIKeyRHBRXAKGQGFDTH-BBVXACFBSA-N
MW473.57 g/mol
LogP4.78
Rot. Bonds5

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

(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54666099) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54666099
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCOc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2OC)[C@@H](CO)N3C)c1
InChIInChI=1S/C28H31N3O4/c1-30-24-12-11-19(18-7-6-8-20(15-18)34-2)16-22(24)27-21(25(30)17-32)13-14-31(27)28(33)29-23-9-4-5-10-26(23)35-3/h4-12,15-16,21,25,27,32H,13-14,17H2,1-3H3,(H,29,33)/t21-,25+,27-/m0/s1
InChIKeyRHBRXAKGQGFDTH-BBVXACFBSA-N
XLogP4.78
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-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)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54666099) is (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2OC)[C@@H](CO)N3C)c1.
What is the InChIKey of (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is RHBRXAKGQGFDTH-BBVXACFBSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-30-24-12-11-19(18-7-6-8-20(15-18)34-2)16-22(24)27-21(25(30)17-32)13-14-31(27)28(33)29-23-9-4-5-10-26(23)35-3/h4-12,15-16,21,25,27,32H,13-14,17H2,1-3H3,(H,29,33)/t21-,25+,27-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54666099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).