1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide

C23H33N3O3 — CID 138049102

IUPAC1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(C(=O)N2CCC(C3CCCN(C(=O)C#CC4CC4)CC3)CC2)CC1
InChIInChI=1S/C23H33N3O3/c1-24-21(28)23(11-12-23)22(29)26-15-9-19(10-16-26)18-3-2-13-25(14-8-18)20(27)7-6-17-4-5-17/h17-19H,2-5,8-16H2,1H3,(H,24,28)
InChIKeyNSTANCLIOLFLTB-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.79
Rot. Bonds3

About 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide

1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 138049102) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
PubChem CID138049102
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
SMILESCNC(=O)C1(C(=O)N2CCC(C3CCCN(C(=O)C#CC4CC4)CC3)CC2)CC1
InChIInChI=1S/C23H33N3O3/c1-24-21(28)23(11-12-23)22(29)26-15-9-19(10-16-26)18-3-2-13-25(14-8-18)20(27)7-6-17-4-5-17/h17-19H,2-5,8-16H2,1H3,(H,24,28)
InChIKeyNSTANCLIOLFLTB-UHFFFAOYSA-N
XLogP1.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972017
1-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
CID 124589640
(3aS,6aR)-2-[1-(methylcarbamoyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683237
1-[3-(methylcarbamoyl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 103941342
N-methyl-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]cyclobutane-1-carboxamide
CID 95280605
1-(4-cyclobutylpiperidin-1-yl)prop-2-yn-1-one
CID 164651452
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
CID 78994544
N-cyclopentyl-1-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971761
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 80590062
1-[3-(difluoromethoxy)azetidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide
CID 154805354
[4-(methylamino)piperidin-1-yl]-(1-methylcyclobutyl)methanone
CID 119561901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide (CID 138049102) is 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide is CNC(=O)C1(C(=O)N2CCC(C3CCCN(C(=O)C#CC4CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is NSTANCLIOLFLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-24-21(28)23(11-12-23)22(29)26-15-9-19(10-16-26)18-3-2-13-25(14-8-18)20(27)7-6-17-4-5-17/h17-19H,2-5,8-16H2,1H3,(H,24,28).
What are the key properties of 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide?
1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-cyclopropylprop-2-ynoyl)azepan-4-yl]piperidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 138049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).