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

C27H31ClN4O3 — CID 157036180

IUPACN-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)c(N2CCC3(COC3)C2)c1)C1CC1
InChIInChI=1S/C27H31ClN4O3/c28-20-3-1-2-19(12-20)24-14-29-9-11-32(24)26(34)22-7-6-21(30-25(33)18-4-5-18)13-23(22)31-10-8-27(15-31)16-35-17-27/h1-3,6-7,12-13,18,24,29H,4-5,8-11,14-17H2,(H,30,33)
InChIKeySLZNIQQBRLEYQW-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.70
Rot. Bonds5

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

N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (PubChem CID 157036180) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
PubChem CID157036180
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC NameN-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)c(N2CCC3(COC3)C2)c1)C1CC1
InChIInChI=1S/C27H31ClN4O3/c28-20-3-1-2-19(12-20)24-14-29-9-11-32(24)26(34)22-7-6-21(30-25(33)18-4-5-18)13-23(22)31-10-8-27(15-31)16-35-17-27/h1-3,6-7,12-13,18,24,29H,4-5,8-11,14-17H2,(H,30,33)
InChIKeySLZNIQQBRLEYQW-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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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310527
N-[(3-chlorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310533
N-[(2-amino-5-chlorophenyl)methyl]-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 176310550
US10081623, Example 9
CID 118931283
N-[(3-Chlorophenyl)methyl]-4-acetamido-2-(piperidin-1-YL)benzamide
CID 53145931
N-[(3-Chlorophenyl)methyl]-4-cyclopropaneamido-2-(piperidin-1-YL)benzamide
CID 53145965
N-[(3-Chlorophenyl)methyl]-4-acetamido-2-(morpholin-4-YL)benzamide
CID 53146055
N-[(4-Chlorophenyl)methyl]-4-cyclopropaneamido-2-(morpholin-4-YL)benzamide
CID 53146086
N-[(3-Chlorophenyl)methyl]-4-cyclopropaneamido-2-(morpholin-4-YL)benzamide
CID 53146094
N-[4-[2-(2-fluorophenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526026
N-[4-[2-(4-fluorophenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526071
N-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526080

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide (CID 157036180) is N-[4-[2-(3-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-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(C(=O)N2CCNCC2c2cccc(Cl)c2)c(N2CCC3(COC3)C2)c1)C1CC1.
What is the InChIKey of N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
The InChIKey is SLZNIQQBRLEYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c28-20-3-1-2-19(12-20)24-14-29-9-11-32(24)26(34)22-7-6-21(30-25(33)18-4-5-18)13-23(22)31-10-8-27(15-31)16-35-17-27/h1-3,6-7,12-13,18,24,29H,4-5,8-11,14-17H2,(H,30,33).
What are the key properties of N-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide?
N-[4-[2-(3-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-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157036180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).