N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane

C30H33ClN4O2S — CID 167601751

About N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane (PubChem CID 167601751) has the molecular formula C30H33ClN4O2S and a molecular weight of 549.14 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane.

Molecular Properties

• Compound Name: N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane
• PubChem CID: 167601751
• Molecular Formula: C30H33ClN4O2S
• Molecular Weight: 549.14 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane
• SMILES: C.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CCCc4ccc(CN5CCCC5=O)cc4)s3)ccc12
• InChI: InChI=1S/C29H29ClN4O2S.CH4/c30-24-16-26(29(36)33-17-21-10-11-23-22(15-21)12-13-32-28(23)31)37-25(24)4-1-3-19-6-8-20(9-7-19)18-34-14-2-5-27(34)35;/h6-13,15-16H,1-5,14,17-18H2,(H2,31,32)(H,33,36);1H4
• InChIKey: JVGXGASCVHNVTB-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.14
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane?

The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane (CID 167601751) is N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane.

What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane?

The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane is C.Nc1nccc2cc(CNC(=O)c3cc(Cl)c(CCCc4ccc(CN5CCCC5=O)cc4)s3)ccc12.

What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane?

The InChIKey is JVGXGASCVHNVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2S.CH4/c30-24-16-26(29(36)33-17-21-10-11-23-22(15-21)12-13-32-28(23)31)37-25(24)4-1-3-19-6-8-20(9-7-19)18-34-14-2-5-27(34)35;/h6-13,15-16H,1-5,14,17-18H2,(H2,31,32)(H,33,36);1H4.

What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane?

N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane has a molecular weight of 549.14 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]propyl]thiophene-2-carboxamide;methane is sourced from PubChem (CID 167601751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).