2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide

C35H40N4O4 — CID 44535501

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 44535501) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 44535501
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C35H40N4O4/c1-42-28-9-7-25(8-10-28)34(39-20-14-24-5-3-4-6-26(24)22-39)35(41)37-27-15-18-38(19-16-27)23-33(40)30-13-17-36-32-12-11-29(43-2)21-31(30)32/h3-13,17,21,27,33-34,40H,14-16,18-20,22-23H2,1-2H3,(H,37,41)/t33-,34?/m0/s1
• InChIKey: PKTBHWQEGJXUSI-CDRRMRQFSA-N
• XLogP: 4.67
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide (CID 44535501) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)N2CCc3ccccc3C2)cc1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is PKTBHWQEGJXUSI-CDRRMRQFSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-42-28-9-7-25(8-10-28)34(39-20-14-24-5-3-4-6-26(24)22-39)35(41)37-27-15-18-38(19-16-27)23-33(40)30-13-17-36-32-12-11-29(43-2)21-31(30)32/h3-13,17,21,27,33-34,40H,14-16,18-20,22-23H2,1-2H3,(H,37,41)/t33-,34?/m0/s1.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 580.73 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 44535501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).