[6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

C38H40Cl2N4O6 — CID 166693236

About [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 166693236) has the molecular formula C38H40Cl2N4O6 and a molecular weight of 719.67 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• PubChem CID: 166693236
• Molecular Formula: C38H40Cl2N4O6
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.23
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)O)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](C)O)CC2
• InChI: InChI=1S/C38H40Cl2N4O6/c1-22(45)18-43-15-14-23-16-25(17-33(49-2)31(23)21-43)27-6-4-7-28(35(27)39)29-8-5-9-30(36(29)40)32-12-10-24(37(42-32)50-3)19-44(38(47)48)20-26-11-13-34(46)41-26/h4-10,12,16-17,22,26,45H,11,13-15,18-21H2,1-3H3,(H,41,46)(H,47,48)/t22-,26+/m1/s1
• InChIKey: NVDFAIRLCPAHGL-GJZUVCINSA-N
• XLogP: 6.90
• TPSA: 124.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (CID 166693236) is [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is COc1cc(-c2cccc(-c3cccc(-c4ccc(CN(C[C@@H]5CCC(=O)N5)C(=O)O)c(OC)n4)c3Cl)c2Cl)cc2c1CN(C[C@@H](C)O)CC2.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The InChIKey is NVDFAIRLCPAHGL-GJZUVCINSA-N. The full InChI is InChI=1S/C38H40Cl2N4O6/c1-22(45)18-43-15-14-23-16-25(17-33(49-2)31(23)21-43)27-6-4-7-28(35(27)39)29-8-5-9-30(36(29)40)32-12-10-24(37(42-32)50-3)19-44(38(47)48)20-26-11-13-34(46)41-26/h4-10,12,16-17,22,26,45H,11,13-15,18-21H2,1-3H3,(H,41,46)(H,47,48)/t22-,26+/m1/s1.

What are the key properties of [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 719.67 g/mol, XLogP of 6.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 166693236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).