3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C23H22Cl2N4O2 — CID 3291916

IUPAC3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=C(c1cc(Cl)nc(Cl)c1)N1CCN(Cc2cc3cccc4c3n(c2=O)CCC4)CC1
InChIInChI=1S/C23H22Cl2N4O2/c24-19-12-17(13-20(25)26-19)22(30)28-9-7-27(8-10-28)14-18-11-16-4-1-3-15-5-2-6-29(21(15)16)23(18)31/h1,3-4,11-13H,2,5-10,14H2
InChIKeyVTIYRHVMANWJHX-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.61
Rot. Bonds3

About 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 3291916) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID3291916
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=C(c1cc(Cl)nc(Cl)c1)N1CCN(Cc2cc3cccc4c3n(c2=O)CCC4)CC1
InChIInChI=1S/C23H22Cl2N4O2/c24-19-12-17(13-20(25)26-19)22(30)28-9-7-27(8-10-28)14-18-11-16-4-1-3-15-5-2-6-29(21(15)16)23(18)31/h1,3-4,11-13H,2,5-10,14H2
InChIKeyVTIYRHVMANWJHX-UHFFFAOYSA-N
XLogP3.61
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 24911466
3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 59785217
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431
(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 61053042
N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
CID 3473727
10-(ethylaminomethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 18802169
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 3291916) is 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is O=C(c1cc(Cl)nc(Cl)c1)N1CCN(Cc2cc3cccc4c3n(c2=O)CCC4)CC1.
What is the InChIKey of 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is VTIYRHVMANWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c24-19-12-17(13-20(25)26-19)22(30)28-9-7-27(8-10-28)14-18-11-16-4-1-3-15-5-2-6-29(21(15)16)23(18)31/h1,3-4,11-13H,2,5-10,14H2.
What are the key properties of 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 457.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 3291916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).