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

C27H32ClN5O3 — CID 172536764

About trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 172536764) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 172536764
• Molecular Formula: C27H32ClN5O3
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.22
• 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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
• SMILES: Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)n1
• InChI: InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-7-3-16(4-8-33)19-9-17-11-25(29-13-18(17)10-22(19)28)30-26(35)21-12-20(21)23-5-6-32(2)31-23/h5-6,9-11,13,16,20-21,24,34H,3-4,7-8,12,14-15H2,1-2H3,(H,29,30,35)/t20-,21-,24+,27-/m0/s1
• InChIKey: UAXHBMCGPSLIOG-HPRJYZFSSA-N
• XLogP: 3.69
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 172536764) is trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)n1.

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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

The InChIKey is UAXHBMCGPSLIOG-HPRJYZFSSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-7-3-16(4-8-33)19-9-17-11-25(29-13-18(17)10-22(19)28)30-26(35)21-12-20(21)23-5-6-32(2)31-23/h5-6,9-11,13,16,20-21,24,34H,3-4,7-8,12,14-15H2,1-2H3,(H,29,30,35)/t20-,21-,24+,27-/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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).