N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide

C28H33ClN4O3 — CID 157036358

About N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide

N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (PubChem CID 157036358) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
• PubChem CID: 157036358
• Molecular Formula: C28H33ClN4O3
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
• SMILES: CN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
• InChI: InChI=1S/C28H33ClN4O3/c1-31-12-13-33(25(15-31)21-4-2-3-5-23(21)29)27(35)22-9-8-20(30-26(34)19-6-7-19)14-24(22)32-11-10-28(16-32)17-36-18-28/h2-5,8-9,14,19,25H,6-7,10-13,15-18H2,1H3,(H,30,34)
• InChIKey: SIOIWDQXUGBFJN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (CID 157036358) is N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is CN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1.

What is the InChIKey of N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?

The InChIKey is SIOIWDQXUGBFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-31-12-13-33(25(15-31)21-4-2-3-5-23(21)29)27(35)22-9-8-20(30-26(34)19-6-7-19)14-24(22)32-11-10-28(16-32)17-36-18-28/h2-5,8-9,14,19,25H,6-7,10-13,15-18H2,1H3,(H,30,34).

What are the key properties of N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?

N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide has a molecular weight of 509.05 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157036358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).