3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

C22H25N5O — CID 166417935

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCc3c(ncn3CCc3ccccc3)C2)N=N1
InChIInChI=1S/C22H25N5O/c1-2-3-12-22(24-25-22)13-9-21(28)26-15-11-20-19(16-26)23-17-27(20)14-10-18-7-5-4-6-8-18/h1,4-8,17H,3,9-16H2
InChIKeyNDDMSYSFTNGPOT-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.37
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 166417935) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID166417935
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCc3c(ncn3CCc3ccccc3)C2)N=N1
InChIInChI=1S/C22H25N5O/c1-2-3-12-22(24-25-22)13-9-21(28)26-15-11-20-19(16-26)23-17-27(20)14-10-18-7-5-4-6-8-18/h1,4-8,17H,3,9-16H2
InChIKeyNDDMSYSFTNGPOT-UHFFFAOYSA-N
XLogP3.37
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide
CID 75519055
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
(2-hydroxycyclopentyl)-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 110016711
[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 84594145
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
2-(3-methoxyphenyl)sulfanyl-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethanone
CID 75398229
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-pyridin-2-ylpiperidine-3-carbonitrile
CID 146149806
1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one
CID 161409109
[4-[[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]methanol
CID 110027649
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 166409249
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
CID 166430512

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one (CID 166417935) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCc3c(ncn3CCc3ccccc3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is NDDMSYSFTNGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-2-3-12-22(24-25-22)13-9-21(28)26-15-11-20-19(16-26)23-17-27(20)14-10-18-7-5-4-6-8-18/h1,4-8,17H,3,9-16H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 375.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 166417935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).