4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol

C11H13ClN4O — CID 130412037

IUPAC4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol
SMILESCCC1Cn2c(cc3cnc(Cl)nc32)C(O)N1
InChIInChI=1S/C11H13ClN4O/c1-2-7-5-16-8(10(17)14-7)3-6-4-13-11(12)15-9(6)16/h3-4,7,10,14,17H,2,5H2,1H3
InChIKeyWMMJOQVKWHSGTE-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.46
Rot. Bonds1

About 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol

4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol (PubChem CID 130412037) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol.

Molecular Properties

Compound Name4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol
PubChem CID130412037
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol
SMILESCCC1Cn2c(cc3cnc(Cl)nc32)C(O)N1
InChIInChI=1S/C11H13ClN4O/c1-2-7-5-16-8(10(17)14-7)3-6-4-13-11(12)15-9(6)16/h3-4,7,10,14,17H,2,5H2,1H3
InChIKeyWMMJOQVKWHSGTE-UHFFFAOYSA-N
XLogP1.46
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol 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

6-chloro-1-[[(2S,5S)-5-methylpyrrolidin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 165171615
1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 123729569
2-chloro-7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidine
CID 84819779
(9R)-2-chloro-9-propan-2-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-6-one
CID 163638172
6-chloro-1-ethylpyrazolo[3,4-d]pyrimidine
CID 58056412
4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 123320954
2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol
CID 123801116
2-chloro-N,7-diethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 137482872
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 155088176
2-chloro-6-cyclopropyl-7-(6-methoxy-2-pyridinyl)pyrrolo[2,3-d]pyrimidine
CID 155146957
2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58315427

Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol?
The IUPAC name of 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol (CID 130412037) is 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol.
What is the SMILES notation for 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol?
The canonical SMILES for 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol is CCC1Cn2c(cc3cnc(Cl)nc32)C(O)N1.
What is the InChIKey of 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol?
The InChIKey is WMMJOQVKWHSGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-2-7-5-16-8(10(17)14-7)3-6-4-13-11(12)15-9(6)16/h3-4,7,10,14,17H,2,5H2,1H3.
What are the key properties of 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol?
4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol has a molecular weight of 252.70 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol is sourced from PubChem (CID 130412037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).