3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one

C27H29ClN6OS — CID 167586054

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one (PubChem CID 167586054) has the molecular formula C27H29ClN6OS and a molecular weight of 521.09 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one
• PubChem CID: 167586054
• Molecular Formula: C27H29ClN6OS
• Molecular Weight: 521.09 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one
• SMILES: Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCC3CCN(Cc4cscn4)CC3)ccc12
• InChI: InChI=1S/C27H29ClN6OS/c28-21-12-24(25(35)4-2-18-1-3-23-20(11-18)5-8-30-26(23)29)27(32-14-21)31-13-19-6-9-34(10-7-19)15-22-16-36-17-33-22/h1,3,5,8,11-12,14,16-17,19H,2,4,6-7,9-10,13,15H2,(H2,29,30)(H,31,32)
• InChIKey: HUYMXSNRHUVTGW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.09
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one (CID 167586054) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one is Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3NCC3CCN(Cc4cscn4)CC3)ccc12.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one?

The InChIKey is HUYMXSNRHUVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6OS/c28-21-12-24(25(35)4-2-18-1-3-23-20(11-18)5-8-30-26(23)29)27(32-14-21)31-13-19-6-9-34(10-7-19)15-22-16-36-17-33-22/h1,3,5,8,11-12,14,16-17,19H,2,4,6-7,9-10,13,15H2,(H2,29,30)(H,31,32).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one?

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one has a molecular weight of 521.09 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methylamino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 167586054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).