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

C27H31ClN4O3 — CID 157036244

IUPACN-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCNCC2c2ccccc2Cl)c(N2CCC3(COC3)C2)c1)C1CC1
InChIInChI=1S/C27H31ClN4O3/c28-22-4-2-1-3-20(22)24-14-29-10-12-32(24)26(34)21-8-7-19(30-25(33)18-5-6-18)13-23(21)31-11-9-27(15-31)16-35-17-27/h1-4,7-8,13,18,24,29H,5-6,9-12,14-17H2,(H,30,33)
InChIKeyYCINYRLKILFYQL-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.70
Rot. Bonds5

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

N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (PubChem CID 157036244) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
PubChem CID157036244
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC NameN-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCNCC2c2ccccc2Cl)c(N2CCC3(COC3)C2)c1)C1CC1
InChIInChI=1S/C27H31ClN4O3/c28-22-4-2-1-3-20(22)24-14-29-10-12-32(24)26(34)21-8-7-19(30-25(33)18-5-6-18)13-23(21)31-11-9-27(15-31)16-35-17-27/h1-4,7-8,13,18,24,29H,5-6,9-12,14-17H2,(H,30,33)
InChIKeyYCINYRLKILFYQL-UHFFFAOYSA-N
XLogP3.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (CID 157036244) is N-[4-[2-(2-chlorophenyl)piperazine-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)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(C(=O)N2CCNCC2c2ccccc2Cl)c(N2CCC3(COC3)C2)c1)C1CC1.
What is the InChIKey of N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The InChIKey is YCINYRLKILFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c28-22-4-2-1-3-20(22)24-14-29-10-12-32(24)26(34)21-8-7-19(30-25(33)18-5-6-18)13-23(21)31-11-9-27(15-31)16-35-17-27/h1-4,7-8,13,18,24,29H,5-6,9-12,14-17H2,(H,30,33).
What are the key properties of N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide has a molecular weight of 495.02 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157036244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).