N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide

C18H23N5O — CID 166416549

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccnc(N(C)CC3CC3)c2)N=N1
InChIInChI=1S/C18H23N5O/c1-3-4-8-18(21-22-18)9-11-20-17(24)15-7-10-19-16(12-15)23(2)13-14-5-6-14/h1,7,10,12,14H,4-6,8-9,11,13H2,2H3,(H,20,24)
InChIKeyOHNMJDXWTZKEKI-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.62
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide (PubChem CID 166416549) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
PubChem CID166416549
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccnc(N(C)CC3CC3)c2)N=N1
InChIInChI=1S/C18H23N5O/c1-3-4-8-18(21-22-18)9-11-20-17(24)15-7-10-19-16(12-15)23(2)13-14-5-6-14/h1,7,10,12,14H,4-6,8-9,11,13H2,2H3,(H,20,24)
InChIKeyOHNMJDXWTZKEKI-UHFFFAOYSA-N
XLogP2.62
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide
CID 166416665
2-(dimethylamino)-N-[(3-hydroxycyclopentyl)methyl]pyridine-4-carboxamide
CID 103280007
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
CID 167812615
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide (CID 166416549) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide is C#CCCC1(CCNC(=O)c2ccnc(N(C)CC3CC3)c2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide?
The InChIKey is OHNMJDXWTZKEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-4-8-18(21-22-18)9-11-20-17(24)15-7-10-19-16(12-15)23(2)13-14-5-6-14/h1,7,10,12,14H,4-6,8-9,11,13H2,2H3,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 166416549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).