1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone

C16H13N5O — CID 66595108

IUPAC1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone
SMILESO=C(C=C1Nc2ccncc2C2=NCCN12)c1cccnc1
InChIInChI=1S/C16H13N5O/c22-14(11-2-1-4-17-9-11)8-15-20-13-3-5-18-10-12(13)16-19-6-7-21(15)16/h1-5,8-10,20H,6-7H2
InChIKeyOIGCBPAXGYIHAF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.69
Rot. Bonds2

About 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone

1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone (PubChem CID 66595108) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone.

Molecular Properties

Compound Name1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone
PubChem CID66595108
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone
SMILESO=C(C=C1Nc2ccncc2C2=NCCN12)c1cccnc1
InChIInChI=1S/C16H13N5O/c22-14(11-2-1-4-17-9-11)8-15-20-13-3-5-18-10-12(13)16-19-6-7-21(15)16/h1-5,8-10,20H,6-7H2
InChIKeyOIGCBPAXGYIHAF-UHFFFAOYSA-N
XLogP1.69
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7,9-dimethoxy-8-methyl-3,6-dihydro-2H-imidazo[1,2-c]quinazolin-5-ylidene)-1-pyridin-3-ylethanone
CID 66595076
2-[7-[3-(dimethylamino)propoxy]-3,6-dihydro-2H-imidazo[1,2-c]quinazolin-5-ylidene]-1-pyridin-3-ylethanone
CID 66595049
2-[[8-methyl-5-(2-oxo-2-pyridin-3-ylethylidene)-3,6-dihydro-2H-imidazo[1,2-c]quinazolin-7-yl]oxy]acetic acid;hydrochloride
CID 159636329
2-(8,9-dimethoxy-3,6-dihydro-2H-imidazo[1,2-c]quinazolin-5-ylidene)-1-(6-methyl-3-pyridinyl)ethanone
CID 66595043
2-(8-methyl-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-1-pyridin-3-ylethanone
CID 91536143
2-(8-phenyl-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-1-pyridin-3-ylethanone
CID 91586453
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
2-(7-methoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-1-pyridin-3-ylethanone
CID 91005323
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
2-[8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]-1-pyridin-3-ylethanone
CID 91279334
N'-acetyl-N-(7,9-dimethoxy-8-methyl-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)pyridine-3-carbohydrazide
CID 123954977
1-(pyridine-3-carbonyl)imidazolidin-2-one
CID 57266793

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone?
The IUPAC name of 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone (CID 66595108) is 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone.
What is the SMILES notation for 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone?
The canonical SMILES for 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone is O=C(C=C1Nc2ccncc2C2=NCCN12)c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone?
The InChIKey is OIGCBPAXGYIHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c22-14(11-2-1-4-17-9-11)8-15-20-13-3-5-18-10-12(13)16-19-6-7-21(15)16/h1-5,8-10,20H,6-7H2.
What are the key properties of 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone?
1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone has a molecular weight of 291.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-2-(3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-ylidene)ethanone is sourced from PubChem (CID 66595108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).