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

C28H33ClN4O3 — CID 163888724

IUPACN-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C28H33ClN4O3/c1-31-11-12-33(25(15-31)20-3-2-4-21(29)13-20)27(35)23-8-7-22(30-26(34)19-5-6-19)14-24(23)32-10-9-28(16-32)17-36-18-28/h2-4,7-8,13-14,19,25H,5-6,9-12,15-18H2,1H3,(H,30,34)
InChIKeyPZSMDLMOUMHJMW-UHFFFAOYSA-N
MW509.05 g/mol
LogP4.04
Rot. Bonds5

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

N-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (PubChem CID 163888724) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
PubChem CID163888724
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC NameN-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C28H33ClN4O3/c1-31-11-12-33(25(15-31)20-3-2-4-21(29)13-20)27(35)23-8-7-22(30-26(34)19-5-6-19)14-24(23)32-10-9-28(16-32)17-36-18-28/h2-4,7-8,13-14,19,25H,5-6,9-12,15-18H2,1H3,(H,30,34)
InChIKeyPZSMDLMOUMHJMW-UHFFFAOYSA-N
XLogP4.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (CID 163888724) is N-[4-[2-(3-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-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(3-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(c2cccc(Cl)c2)C1.
What is the InChIKey of N-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The InChIKey is PZSMDLMOUMHJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-31-11-12-33(25(15-31)20-3-2-4-21(29)13-20)27(35)23-8-7-22(30-26(34)19-5-6-19)14-24(23)32-10-9-28(16-32)17-36-18-28/h2-4,7-8,13-14,19,25H,5-6,9-12,15-18H2,1H3,(H,30,34).
What are the key properties of N-[4-[2-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
N-[4-[2-(3-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-(3-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 163888724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).