[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid

C52H62N4O3 — CID 167579037

IUPAC[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid
SMILESNCC1(CC2CC2)CCCCCC1.O=C(NCC1(CC2CC2)CCCCCC1)c1ccc(C#Cc2ccccn2)cc1.O=C(O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C26H30N2O.C14H9NO2.C12H23N/c29-25(28-20-26(19-22-8-9-22)16-4-1-2-5-17-26)23-13-10-21(11-14-23)12-15-24-7-3-6-18-27-24;16-14(17)12-7-4-11(5-8-12)6-9-13-3-1-2-10-15-13;13-10-12(9-11-5-6-11)7-3-1-2-4-8-12/h3,6-7,10-11,13-14,18,22H,1-2,4-5,8-9,16-17,19-20H2,(H,28,29);1-5,7-8,10H,(H,16,17);11H,1-10,13H2
InChIKeyGXSRVHXUUASINW-UHFFFAOYSA-N
MW791.09 g/mol
LogP10.62
Rot. Bonds9

About [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid

[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid (PubChem CID 167579037) has the molecular formula C52H62N4O3 and a molecular weight of 791.09 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid
PubChem CID167579037
Molecular FormulaC52H62N4O3
Molecular Weight791.09 g/mol
Exact Mass790.48
IUPAC Name[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid
SMILESNCC1(CC2CC2)CCCCCC1.O=C(NCC1(CC2CC2)CCCCCC1)c1ccc(C#Cc2ccccn2)cc1.O=C(O)c1ccc(C#Cc2ccccn2)cc1
InChIInChI=1S/C26H30N2O.C14H9NO2.C12H23N/c29-25(28-20-26(19-22-8-9-22)16-4-1-2-5-17-26)23-13-10-21(11-14-23)12-15-24-7-3-6-18-27-24;16-14(17)12-7-4-11(5-8-12)6-9-13-3-1-2-10-15-13;13-10-12(9-11-5-6-11)7-3-1-2-4-8-12/h3,6-7,10-11,13-14,18,22H,1-2,4-5,8-9,16-17,19-20H2,(H,28,29);1-5,7-8,10H,(H,16,17);11H,1-10,13H2
InChIKeyGXSRVHXUUASINW-UHFFFAOYSA-N
XLogP10.62
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid with MolForge

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Related Compounds

[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid
CID 167628186
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
CID 67483982
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
CID 167656759
4-(2-pyridin-2-ylethynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610407
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
N-[[1-(aminomethyl)cyclopentyl]methyl]quinoline-4-carboxamide
CID 115365406

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid?
The IUPAC name of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid (CID 167579037) is [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid?
The canonical SMILES for [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid is NCC1(CC2CC2)CCCCCC1.O=C(NCC1(CC2CC2)CCCCCC1)c1ccc(C#Cc2ccccn2)cc1.O=C(O)c1ccc(C#Cc2ccccn2)cc1.
What is the InChIKey of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid?
The InChIKey is GXSRVHXUUASINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O.C14H9NO2.C12H23N/c29-25(28-20-26(19-22-8-9-22)16-4-1-2-5-17-26)23-13-10-21(11-14-23)12-15-24-7-3-6-18-27-24;16-14(17)12-7-4-11(5-8-12)6-9-13-3-1-2-10-15-13;13-10-12(9-11-5-6-11)7-3-1-2-4-8-12/h3,6-7,10-11,13-14,18,22H,1-2,4-5,8-9,16-17,19-20H2,(H,28,29);1-5,7-8,10H,(H,16,17);11H,1-10,13H2.
What are the key properties of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid?
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid has a molecular weight of 791.09 g/mol, XLogP of 10.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid is sourced from PubChem (CID 167579037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).