(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone

C20H20ClN3O — CID 53140169

IUPAC(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
SMILESCCCn1cc2c3c(cccc31)CN(C(=O)c1cccnc1Cl)CC2
InChIInChI=1S/C20H20ClN3O/c1-2-10-23-12-15-8-11-24(13-14-5-3-7-17(23)18(14)15)20(25)16-6-4-9-22-19(16)21/h3-7,9,12H,2,8,10-11,13H2,1H3
InChIKeyHDRGNGHZPVJLCO-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.30
Rot. Bonds3

About (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone

(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone (PubChem CID 53140169) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
PubChem CID53140169
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
SMILESCCCn1cc2c3c(cccc31)CN(C(=O)c1cccnc1Cl)CC2
InChIInChI=1S/C20H20ClN3O/c1-2-10-23-12-15-8-11-24(13-14-5-3-7-17(23)18(14)15)20(25)16-6-4-9-22-19(16)21/h3-7,9,12H,2,8,10-11,13H2,1H3
InChIKeyHDRGNGHZPVJLCO-UHFFFAOYSA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone 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-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140299
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
[(2S)-oxolan-2-yl]-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 95094671
(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140286
2-ethoxy-1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]ethanone
CID 53140198
N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140475
4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102848032
3-ethyl-N-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140477
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
3-(2-methoxyethyl)-N-(2-phenylethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140414
N-[4-[3-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl]phenyl]acetamide
CID 53140183
1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one
CID 53140207

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone (CID 53140169) is (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone is CCCn1cc2c3c(cccc31)CN(C(=O)c1cccnc1Cl)CC2.
What is the InChIKey of (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The InChIKey is HDRGNGHZPVJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-2-10-23-12-15-8-11-24(13-14-5-3-7-17(23)18(14)15)20(25)16-6-4-9-22-19(16)21/h3-7,9,12H,2,8,10-11,13H2,1H3.
What are the key properties of (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone has a molecular weight of 353.85 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone is sourced from PubChem (CID 53140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).