N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide

C29H33ClN4O3 — CID 172536736

About N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide

N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide (PubChem CID 172536736) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide
• PubChem CID: 172536736
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide
• SMILES: C[C@]1(N2CCC(c3cc4cc(NC(=O)C5CC(c6ccccn6)C5)ncc4cc3Cl)CC2)COC[C@H]1O
• InChI: InChI=1S/C29H33ClN4O3/c1-29(17-37-16-26(29)35)34-8-5-18(6-9-34)23-12-19-14-27(32-15-22(19)13-24(23)30)33-28(36)21-10-20(11-21)25-4-2-3-7-31-25/h2-4,7,12-15,18,20-21,26,35H,5-6,8-11,16-17H2,1H3,(H,32,33,36)/t20?,21?,26-,29+/m1/s1
• InChIKey: BPNAZLDCCOVXAE-XVECXGKVSA-N
• XLogP: 4.74
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide?

The IUPAC name of N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide (CID 172536736) is N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide?

The canonical SMILES for N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide is C[C@]1(N2CCC(c3cc4cc(NC(=O)C5CC(c6ccccn6)C5)ncc4cc3Cl)CC2)COC[C@H]1O.

What is the InChIKey of N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide?

The InChIKey is BPNAZLDCCOVXAE-XVECXGKVSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-29(17-37-16-26(29)35)34-8-5-18(6-9-34)23-12-19-14-27(32-15-22(19)13-24(23)30)33-28(36)21-10-20(11-21)25-4-2-3-7-31-25/h2-4,7,12-15,18,20-21,26,35H,5-6,8-11,16-17H2,1H3,(H,32,33,36)/t20?,21?,26-,29+/m1/s1.

What are the key properties of N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide?

N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide has a molecular weight of 521.06 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide is sourced from PubChem (CID 172536736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).