(2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C27H35ClN4O4 — CID 163277493

About (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

(2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 163277493) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 163277493
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• SMILES: C[C@H]1CN(c2cc3cc(NC(=O)[C@H]4CC45CCOCC5)ncc3cc2Cl)CCN1[C@@]1(C)COC[C@H]1O
• InChI: InChI=1S/C27H35ClN4O4/c1-17-14-31(5-6-32(17)26(2)16-36-15-23(26)33)22-10-18-11-24(29-13-19(18)9-21(22)28)30-25(34)20-12-27(20)3-7-35-8-4-27/h9-11,13,17,20,23,33H,3-8,12,14-16H2,1-2H3,(H,29,30,34)/t17-,20+,23+,26-/m0/s1
• InChIKey: IBTABOBRRLMYJY-LKAMTWQESA-N
• XLogP: 3.30
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 163277493) is (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

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

The canonical SMILES for (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is C[C@H]1CN(c2cc3cc(NC(=O)[C@H]4CC45CCOCC5)ncc3cc2Cl)CCN1[C@@]1(C)COC[C@H]1O.

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

The InChIKey is IBTABOBRRLMYJY-LKAMTWQESA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-17-14-31(5-6-32(17)26(2)16-36-15-23(26)33)22-10-18-11-24(29-13-19(18)9-21(22)28)30-25(34)20-12-27(20)3-7-35-8-4-27/h9-11,13,17,20,23,33H,3-8,12,14-16H2,1-2H3,(H,29,30,34)/t17-,20+,23+,26-/m0/s1.

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

(2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 515.05 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[7-chloro-6-[(3S)-4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]-3-methylpiperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 163277493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).