2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H31ClN4O5 — CID 171616405

IUPAC2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1nc(CN1CCc3ccc4c(c3C1C)O[C@@H](c1ccc(Cl)cn1)C=C4)n2C[C@@H]1CCO1
InChIInChI=1S/C32H31ClN4O5/c1-18-29-19(3-4-20-5-8-26(42-31(20)29)24-7-6-22(33)15-34-24)9-11-36(18)17-28-35-30-25(37(28)16-23-10-12-41-23)13-21(32(38)39)14-27(30)40-2/h3-8,13-15,18,23,26H,9-12,16-17H2,1-2H3,(H,38,39)/t18?,23-,26+/m0/s1
InChIKeyRNMLXVWAEWDXPB-ONFYXREYSA-N
MW587.08 g/mol
LogP5.85
Rot. Bonds7

About 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171616405) has the molecular formula C32H31ClN4O5 and a molecular weight of 587.08 g/mol. Its IUPAC name is 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID171616405
Molecular FormulaC32H31ClN4O5
Molecular Weight587.08 g/mol
Exact Mass586.20
IUPAC Name2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1nc(CN1CCc3ccc4c(c3C1C)O[C@@H](c1ccc(Cl)cn1)C=C4)n2C[C@@H]1CCO1
InChIInChI=1S/C32H31ClN4O5/c1-18-29-19(3-4-20-5-8-26(42-31(20)29)24-7-6-22(33)15-34-24)9-11-36(18)17-28-35-30-25(37(28)16-23-10-12-41-23)13-21(32(38)39)14-27(30)40-2/h3-8,13-15,18,23,26H,9-12,16-17H2,1-2H3,(H,38,39)/t18?,23-,26+/m0/s1
InChIKeyRNMLXVWAEWDXPB-ONFYXREYSA-N
XLogP5.85
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[(8S)-2-[(4-chloro-2-methoxyphenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743265
2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743222
2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743375
2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743358
2-[[2-[(4-chloro-2-methoxyphenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743305
2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171826944
2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743123
7-fluoro-2-[[(1S)-7-[(4-fluorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743113
2-[[(1S)-6-chloro-7-[(4-chloro-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 171743138
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723
methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 176721152
2-[[(8S)-2-[(4-chloro-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743410

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171616405) is 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(CN1CCc3ccc4c(c3C1C)O[C@@H](c1ccc(Cl)cn1)C=C4)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is RNMLXVWAEWDXPB-ONFYXREYSA-N. The full InChI is InChI=1S/C32H31ClN4O5/c1-18-29-19(3-4-20-5-8-26(42-31(20)29)24-7-6-22(33)15-34-24)9-11-36(18)17-28-35-30-25(37(28)16-23-10-12-41-23)13-21(32(38)39)14-27(30)40-2/h3-8,13-15,18,23,26H,9-12,16-17H2,1-2H3,(H,38,39)/t18?,23-,26+/m0/s1.
What are the key properties of 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 587.08 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(5-chloro-2-pyridinyl)-10-methyl-2,7,8,10-tetrahydropyrano[3,2-h]isoquinolin-9-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171616405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).