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

C28H33ClN4O3 — CID 175891217

IUPAC1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(C3(C(N)=O)CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
InChIInChI=1S/C28H33ClN4O3/c1-31-12-13-33(24(15-31)20-4-2-3-5-22(20)29)25(34)21-7-6-19(28(8-9-28)26(30)35)14-23(21)32-11-10-27(16-32)17-36-18-27/h2-7,14,24H,8-13,15-18H2,1H3,(H2,30,35)
InChIKeyWITSKFSDUQMFSM-UHFFFAOYSA-N
MW509.05 g/mol
LogP3.21
Rot. Bonds5

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

1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 175891217) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID175891217
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(C(=O)c2ccc(C3(C(N)=O)CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1
InChIInChI=1S/C28H33ClN4O3/c1-31-12-13-33(24(15-31)20-4-2-3-5-22(20)29)25(34)21-7-6-19(28(8-9-28)26(30)35)14-23(21)32-11-10-27(16-32)17-36-18-27/h2-7,14,24H,8-13,15-18H2,1H3,(H2,30,35)
InChIKeyWITSKFSDUQMFSM-UHFFFAOYSA-N
XLogP3.21
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide (CID 175891217) is 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide is CN1CCN(C(=O)c2ccc(C3(C(N)=O)CC3)cc2N2CCC3(COC3)C2)C(c2ccccc2Cl)C1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is WITSKFSDUQMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-31-12-13-33(24(15-31)20-4-2-3-5-22(20)29)25(34)21-7-6-19(28(8-9-28)26(30)35)14-23(21)32-11-10-27(16-32)17-36-18-27/h2-7,14,24H,8-13,15-18H2,1H3,(H2,30,35).
What are the key properties of 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide?
1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)-4-methylpiperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175891217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).