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

C27H36N4O4 — CID 163277941

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

N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 163277941) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 163277941
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• SMILES: Cc1cc2cnc(NC(=O)C3CC34CCOCC4)cc2cc1N1CCN(C2(C)COCC2O)CC1
• InChI: InChI=1S/C27H36N4O4/c1-18-11-20-15-28-24(29-25(33)21-14-27(21)3-9-34-10-4-27)13-19(20)12-22(18)30-5-7-31(8-6-30)26(2)17-35-16-23(26)32/h11-13,15,21,23,32H,3-10,14,16-17H2,1-2H3,(H,28,29,33)
• InChIKey: BSLQPGMLIGRUED-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 163277941) is N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

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

The canonical SMILES for N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is Cc1cc2cnc(NC(=O)C3CC34CCOCC4)cc2cc1N1CCN(C2(C)COCC2O)CC1.

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

The InChIKey is BSLQPGMLIGRUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18-11-20-15-28-24(29-25(33)21-14-27(21)3-9-34-10-4-27)13-19(20)12-22(18)30-5-7-31(8-6-30)26(2)17-35-16-23(26)32/h11-13,15,21,23,32H,3-10,14,16-17H2,1-2H3,(H,28,29,33).

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

N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 163277941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).