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

C30H30Cl2N4O5 — CID 171743138

About 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

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 (PubChem CID 171743138) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171743138
• Molecular Formula: C30H30Cl2N4O5
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.16
• IUPAC Name: 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
• SMILES: COc1cc(Cl)ccc1COc1cc2c(cc1Cl)CCN(Cc1nc3ccc(C(=O)O)nc3n1C[C@@H]1CCO1)[C@H]2C
• InChI: InChI=1S/C30H30Cl2N4O5/c1-17-22-13-27(41-16-19-3-4-20(31)12-26(19)39-2)23(32)11-18(22)7-9-35(17)15-28-33-24-5-6-25(30(37)38)34-29(24)36(28)14-21-8-10-40-21/h3-6,11-13,17,21H,7-10,14-16H2,1-2H3,(H,37,38)/t17-,21-/m0/s1
• InChIKey: OWNWAYUNWDPTAF-UWJYYQICSA-N
• XLogP: 5.93
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(Cl)ccc1COc1cc2c(cc1Cl)CCN(Cc1nc3ccc(C(=O)O)nc3n1C[C@@H]1CCO1)[C@H]2C.

What is the InChIKey of 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?

The InChIKey is OWNWAYUNWDPTAF-UWJYYQICSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5/c1-17-22-13-27(41-16-19-3-4-20(31)12-26(19)39-2)23(32)11-18(22)7-9-35(17)15-28-33-24-5-6-25(30(37)38)34-29(24)36(28)14-21-8-10-40-21/h3-6,11-13,17,21H,7-10,14-16H2,1-2H3,(H,37,38)/t17-,21-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 597.50 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171743138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).