(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide

C25H31ClN4O4 — CID 163277846

About (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide

(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide (PubChem CID 163277846) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
• PubChem CID: 163277846
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide
• SMILES: C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@]56CCOC6)ncc4cc3Cl)CC2)COC[C@@H]1O
• InChI: InChI=1S/C25H31ClN4O4/c1-24(14-34-13-21(24)31)30-5-3-29(4-6-30)20-9-16-10-22(27-12-17(16)8-19(20)26)28-23(32)18-11-25(18)2-7-33-15-25/h8-10,12,18,21,31H,2-7,11,13-15H2,1H3,(H,27,28,32)/t18-,21-,24+,25-/m0/s1
• InChIKey: WCEUDJHXKVLAFY-CKBKHPSWSA-N
• XLogP: 2.53
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

The IUPAC name of (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide (CID 163277846) is (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

The canonical SMILES for (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide is C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@@H]5C[C@]56CCOC6)ncc4cc3Cl)CC2)COC[C@@H]1O.

What is the InChIKey of (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

The InChIKey is WCEUDJHXKVLAFY-CKBKHPSWSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-24(14-34-13-21(24)31)30-5-3-29(4-6-30)20-9-16-10-22(27-12-17(16)8-19(20)26)28-23(32)18-11-25(18)2-7-33-15-25/h8-10,12,18,21,31H,2-7,11,13-15H2,1H3,(H,27,28,32)/t18-,21-,24+,25-/m0/s1.

What are the key properties of (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide?

(2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-5-oxaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 163277846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).