N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C28H38N4O4 — CID 170538472

About N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 170538472) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 170538472
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• SMILES: CCc1cc2cnc(NC(=O)C3CC34CCOCC4)cc2cc1N1CCN([C@]2(C)COC[C@@H]2O)CC1
• InChI: InChI=1S/C28H38N4O4/c1-3-19-12-21-16-29-25(30-26(34)22-15-28(22)4-10-35-11-5-28)14-20(21)13-23(19)31-6-8-32(9-7-31)27(2)18-36-17-24(27)33/h12-14,16,22,24,33H,3-11,15,17-18H2,1-2H3,(H,29,30,34)/t22?,24-,27+/m0/s1
• InChIKey: IFQOFDGZDSZCFY-ZBLODNBWSA-N
• XLogP: 2.82
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The IUPAC name of N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 170538472) is N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CCc1cc2cnc(NC(=O)C3CC34CCOCC4)cc2cc1N1CCN([C@]2(C)COC[C@@H]2O)CC1.

What is the InChIKey of N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The InChIKey is IFQOFDGZDSZCFY-ZBLODNBWSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-3-19-12-21-16-29-25(30-26(34)22-15-28(22)4-10-35-11-5-28)14-20(21)13-23(19)31-6-8-32(9-7-31)27(2)18-36-17-24(27)33/h12-14,16,22,24,33H,3-11,15,17-18H2,1-2H3,(H,29,30,34)/t22?,24-,27+/m0/s1.

What are the key properties of N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-ethyl-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 170538472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).