N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen

C29H38N4O3 — CID 157036321

IUPACN-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCc1cccc(C2CN(C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)c1.[H][H]
InChIInChI=1S/C29H36N4O3.H2/c1-20-4-3-5-22(14-20)26-16-31(2)12-13-33(26)28(35)24-9-8-23(30-27(34)21-6-7-21)15-25(24)32-11-10-29(17-32)18-36-19-29;/h3-5,8-9,14-15,21,26H,6-7,10-13,16-19H2,1-2H3,(H,30,34);1H
InChIKeyIKBPQEIYDSQDAS-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.95
Rot. Bonds5

About N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen

N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 157036321) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen
PubChem CID157036321
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC NameN-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen
SMILESCc1cccc(C2CN(C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)c1.[H][H]
InChIInChI=1S/C29H36N4O3.H2/c1-20-4-3-5-22(14-20)26-16-31(2)12-13-33(26)28(35)24-9-8-23(30-27(34)21-6-7-21)15-25(24)32-11-10-29(17-32)18-36-19-29;/h3-5,8-9,14-15,21,26H,6-7,10-13,16-19H2,1-2H3,(H,30,34);1H
InChIKeyIKBPQEIYDSQDAS-UHFFFAOYSA-N
XLogP3.95
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160110
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[3-(dimethylamino)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036333
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
N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 175890889
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 170160230
N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160603
tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 167526010

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen (CID 157036321) is N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen is Cc1cccc(C2CN(C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCC3(COC3)C2)c1.[H][H].
What is the InChIKey of N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen?
The InChIKey is IKBPQEIYDSQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3.H2/c1-20-4-3-5-22(14-20)26-16-31(2)12-13-33(26)28(35)24-9-8-23(30-27(34)21-6-7-21)15-25(24)32-11-10-29(17-32)18-36-19-29;/h3-5,8-9,14-15,21,26H,6-7,10-13,16-19H2,1-2H3,(H,30,34);1H.
What are the key properties of N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen?
N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 490.65 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 157036321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).