6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide

C18H22N4O2 — CID 133499229

IUPAC6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-8-19-17(23)15-6-7-16(20-13-15)21-9-3-10-22(12-11-21)18(24)14-4-5-14/h1,6-7,13-14H,3-5,8-12H2,(H,19,23)
InChIKeyBPOSXWSQONRSCD-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.89
Rot. Bonds4

About 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide

6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 133499229) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID133499229
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)nc1
InChIInChI=1S/C18H22N4O2/c1-2-8-19-17(23)15-6-7-16(20-13-15)21-9-3-10-22(12-11-21)18(24)14-4-5-14/h1,6-7,13-14H,3-5,8-12H2,(H,19,23)
InChIKeyBPOSXWSQONRSCD-UHFFFAOYSA-N
XLogP0.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133315488
6-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133448609
(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063342
N-prop-2-ynyl-6-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]pyridine-3-carboxamide
CID 71931528
6-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133487281
N-[2-(ethylamino)ethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119505612
4-[4-[5-[(3,4-dimethylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91059200
N-(cyclohexylmethyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 25182094
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
6-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-prop-2-ynylpyridine-3-carboxamide
CID 133479468
methyl 4-[4-[5-[(4-tert-butylphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carbonyl]cyclohexane-1-carboxylate
CID 59318026
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide (CID 133499229) is 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)nc1.
What is the InChIKey of 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is BPOSXWSQONRSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-8-19-17(23)15-6-7-16(20-13-15)21-9-3-10-22(12-11-21)18(24)14-4-5-14/h1,6-7,13-14H,3-5,8-12H2,(H,19,23).
What are the key properties of 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide?
6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 133499229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).