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

C28H36ClN3O4 — CID 172536581

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

trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide (PubChem CID 172536581) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 172536581
• Molecular Formula: C28H36ClN3O4
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.24
• IUPAC Name: trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
• SMILES: C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5C[C@H]5C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O
• InChI: InChI=1S/C28H36ClN3O4/c1-28(16-36-15-25(28)33)32-6-2-17(3-7-32)22-10-19-12-26(30-14-20(19)11-24(22)29)31-27(34)23-13-21(23)18-4-8-35-9-5-18/h10-12,14,17-18,21,23,25,33H,2-9,13,15-16H2,1H3,(H,30,31,34)/t21-,23-,25+,28-/m0/s1
• InChIKey: VGROXCLTFITVRA-ZVSVLELASA-N
• XLogP: 4.22
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide (CID 172536581) is trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide is C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@H]5C[C@H]5C5CCOCC5)ncc4cc3Cl)CC2)COC[C@H]1O.

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

The InChIKey is VGROXCLTFITVRA-ZVSVLELASA-N. The full InChI is InChI=1S/C28H36ClN3O4/c1-28(16-36-15-25(28)33)32-6-2-17(3-7-32)22-10-19-12-26(30-14-20(19)11-24(22)29)31-27(34)23-13-21(23)18-4-8-35-9-5-18/h10-12,14,17-18,21,23,25,33H,2-9,13,15-16H2,1H3,(H,30,31,34)/t21-,23-,25+,28-/m0/s1.

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

trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide has a molecular weight of 514.07 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).