trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide

C25H33ClN4O4 — CID 163277814

About trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide

trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide (PubChem CID 163277814) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
• PubChem CID: 163277814
• Molecular Formula: C25H33ClN4O4
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.22
• IUPAC Name: trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
• SMILES: COC[C@@H]1CC[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1
• InChI: InChI=1S/C25H33ClN4O4/c1-25(15-34-14-22(25)31)30-7-5-29(6-8-30)21-10-17-11-23(27-12-18(17)9-20(21)26)28-24(32)19-4-3-16(19)13-33-2/h9-12,16,19,22,31H,3-8,13-15H2,1-2H3,(H,27,28,32)/t16-,19-,22+,25-/m0/s1
• InChIKey: ARZHKXRNDJWOAN-KEXPTWFBSA-N
• XLogP: 2.77
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide (CID 163277814) is trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide.

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

The canonical SMILES for trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide is COC[C@@H]1CC[C@@H]1C(=O)Nc1cc2cc(N3CCN([C@@]4(C)COC[C@H]4O)CC3)c(Cl)cc2cn1.

What is the InChIKey of trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide?

The InChIKey is ARZHKXRNDJWOAN-KEXPTWFBSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-25(15-34-14-22(25)31)30-7-5-29(6-8-30)21-10-17-11-23(27-12-18(17)9-20(21)26)28-24(32)19-4-3-16(19)13-33-2/h9-12,16,19,22,31H,3-8,13-15H2,1-2H3,(H,27,28,32)/t16-,19-,22+,25-/m0/s1.

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

trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 163277814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).