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

C27H35ClN4O4 — CID 170538454

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

N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 170538454) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• PubChem CID: 170538454
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
• SMILES: CO[C@H]1COC[C@@]1(C)N1CCN(c2cc3cc(NC(=O)C4CC45CCOCC5)ncc3cc2Cl)CC1
• InChI: InChI=1S/C27H35ClN4O4/c1-26(17-36-16-23(26)34-2)32-7-5-31(6-8-32)22-12-18-13-24(29-15-19(18)11-21(22)28)30-25(33)20-14-27(20)3-9-35-10-4-27/h11-13,15,20,23H,3-10,14,16-17H2,1-2H3,(H,29,30,33)/t20?,23-,26+/m0/s1
• InChIKey: ZMQKLZGQMXQINB-AFGVXUNXSA-N
• XLogP: 3.57
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 170538454) is N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-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-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CO[C@H]1COC[C@@]1(C)N1CCN(c2cc3cc(NC(=O)C4CC45CCOCC5)ncc3cc2Cl)CC1.

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

The InChIKey is ZMQKLZGQMXQINB-AFGVXUNXSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-26(17-36-16-23(26)34-2)32-7-5-31(6-8-32)22-12-18-13-24(29-15-19(18)11-21(22)28)30-25(33)20-14-27(20)3-9-35-10-4-27/h11-13,15,20,23H,3-10,14,16-17H2,1-2H3,(H,29,30,33)/t20?,23-,26+/m0/s1.

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

N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 515.05 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-[4-[(3R,4R)-4-methoxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 170538454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).