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

C38H37Cl2FN6O5 — CID 174187032

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

[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174187032) has the molecular formula C38H37Cl2FN6O5 and a molecular weight of 747.66 g/mol. Its IUPAC name is [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 174187032
• Molecular Formula: C38H37Cl2FN6O5
• Molecular Weight: 747.66 g/mol
• Exact Mass: 746.22
• IUPAC Name: [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc(F)c5c(c4)CCN(CC4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O
• InChI: InChI=1S/C38H37Cl2FN6O5/c1-52-37-22(17-47(38(50)51)19-25-7-10-33(49)44-25)5-8-31(45-37)28-4-2-3-26(34(28)39)27-11-13-42-36(35(27)40)23-15-21-12-14-46(20-29(21)30(41)16-23)18-24-6-9-32(48)43-24/h2-5,8,11,13,15-16,24-25H,6-7,9-10,12,14,17-20H2,1H3,(H,43,48)(H,44,49)(H,50,51)
• InChIKey: NJYLTEHNKLHDTD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174187032) is [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

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

The canonical SMILES for [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1nc(-c2cccc(-c3ccnc(-c4cc(F)c5c(c4)CCN(CC4CCC(=O)N4)C5)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)O.

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

The InChIKey is NJYLTEHNKLHDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2FN6O5/c1-52-37-22(17-47(38(50)51)19-25-7-10-33(49)44-25)5-8-31(45-37)28-4-2-3-26(34(28)39)27-11-13-42-36(35(27)40)23-15-21-12-14-46(20-29(21)30(41)16-23)18-24-6-9-32(48)43-24/h2-5,8,11,13,15-16,24-25H,6-7,9-10,12,14,17-20H2,1H3,(H,43,48)(H,44,49)(H,50,51).

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

[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 747.66 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174187032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).