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

C27H35N3O3 — CID 54664878

IUPAC(3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1
InChIInChI=1S/C27H35N3O3/c1-29-24-13-10-19(18-8-11-21(33-2)12-9-18)16-23(24)26-22(25(29)17-31)14-15-30(26)27(32)28-20-6-4-3-5-7-20/h8-13,16,20,22,25-26,31H,3-7,14-15,17H2,1-2H3,(H,28,32)/t22-,25+,26-/m0/s1
InChIKeySWNPATJGLZBUQO-DFCKQENNSA-N
MW449.60 g/mol
LogP4.58
Rot. Bonds4

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

(3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54664878) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54664878
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1
InChIInChI=1S/C27H35N3O3/c1-29-24-13-10-19(18-8-11-21(33-2)12-9-18)16-23(24)26-22(25(29)17-31)14-15-30(26)27(32)28-20-6-4-3-5-7-20/h8-13,16,20,22,25-26,31H,3-7,14-15,17H2,1-2H3,(H,28,32)/t22-,25+,26-/m0/s1
InChIKeySWNPATJGLZBUQO-DFCKQENNSA-N
XLogP4.58
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-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)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54664878) is (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-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)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1.
What is the InChIKey of (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is SWNPATJGLZBUQO-DFCKQENNSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-29-24-13-10-19(18-8-11-21(33-2)12-9-18)16-23(24)26-22(25(29)17-31)14-15-30(26)27(32)28-20-6-4-3-5-7-20/h8-13,16,20,22,25-26,31H,3-7,14-15,17H2,1-2H3,(H,28,32)/t22-,25+,26-/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54664878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).