benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C27H28N2O3 — CID 170281104

IUPACbenzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@@H](CO)N3)cc1
InChIInChI=1S/C27H28N2O3/c1-18-7-9-20(10-8-18)21-11-12-24-23(15-21)26-22(25(16-30)28-24)13-14-29(26)27(31)32-17-19-5-3-2-4-6-19/h2-12,15,22,25-26,28,30H,13-14,16-17H2,1H3/t22-,25-,26-/m1/s1
InChIKeyZLEBVIMTLSWVIW-DNRSQYFGSA-N
MW428.53 g/mol
LogP5.15
Rot. Bonds4

About benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 170281104) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID170281104
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namebenzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@@H](CO)N3)cc1
InChIInChI=1S/C27H28N2O3/c1-18-7-9-20(10-8-18)21-11-12-24-23(15-21)26-22(25(16-30)28-24)13-14-29(26)27(31)32-17-19-5-3-2-4-6-19/h2-12,15,22,25-26,28,30H,13-14,16-17H2,1H3/t22-,25-,26-/m1/s1
InChIKeyZLEBVIMTLSWVIW-DNRSQYFGSA-N
XLogP5.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate with MolForge

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Related Compounds

1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665076
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665075
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665710
benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
CID 139432917
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 54665562
1-O-benzyl 8-O-methyl (3aS,4R)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
CID 135005175
benzyl (3aS,4R,9bS)-4-(3-chlorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 154717770
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 90040827
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665658

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (CID 170281104) is benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)OCc2ccccc2)[C@@H](CO)N3)cc1.
What is the InChIKey of benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is ZLEBVIMTLSWVIW-DNRSQYFGSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18-7-9-20(10-8-18)21-11-12-24-23(15-21)26-22(25(16-30)28-24)13-14-29(26)27(31)32-17-19-5-3-2-4-6-19/h2-12,15,22,25-26,28,30H,13-14,16-17H2,1H3/t22-,25-,26-/m1/s1.
What are the key properties of benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methylphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 170281104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).