4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

C22H21Cl2N5O2 — CID 57390546

IUPAC4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
SMILESCl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
InChIInChI=1S/C22H20ClN5O2.ClH/c23-16-6-1-2-7-18(16)28-22(30)21-17(25-28)11-20(29)27-10-4-9-26(14-19(21)27)13-15-5-3-8-24-12-15;/h1-3,5-8,11-12,25H,4,9-10,13-14H2;1H
InChIKeyZZBWPWGBVSWJIP-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.36
Rot. Bonds3

About 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (PubChem CID 57390546) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride.

Molecular Properties

Compound Name4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
PubChem CID57390546
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
SMILESCl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
InChIInChI=1S/C22H20ClN5O2.ClH/c23-16-6-1-2-7-18(16)28-22(30)21-17(25-28)11-20(29)27-10-4-9-26(14-19(21)27)13-15-5-3-8-24-12-15;/h1-3,5-8,11-12,25H,4,9-10,13-14H2;1H
InChIKeyZZBWPWGBVSWJIP-UHFFFAOYSA-N
XLogP3.36
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride with MolForge

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Related Compounds

Gkt-136901
CID 17027464
2-(4-Chloro-phenyl)-8-pyridin-4-ylmethyl-2,5,5a,6,7,8,9,9a-octahydro-pyrazolo[4,3-c][1,6]naphthyridin-3-one
CID 44343079
4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 4112136
4-Methyl-2-(2-methylphenyl)-5-(pyridine-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 25014586
1-Acetyl-4-methyl-2-phenyl-5-(pyridin-3-ylmethyl)-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 45110789
2-benzyl-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 46182771
4-methyl-2-phenethyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49836179
2-(2,5-Dichlorobenzyl)-4-methyl-5-(pyridin-2-ylmethyl)-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49836181
2-(2-Chloro-4-fluorobenzyl)-4-methyl-5-(pyridin-2-ylmethyl)-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49836182
2-(4-Chlorobenzyl)-4-methyl-5-(pyridin-2-ylmethyl)-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49836183
2-(2-chloro-4-fluorophenyl)-5-(2-(pyridin-2-yl)ethyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49836292
2-(2-chlorophenyl)-4-((methyl(phenyl)amino)methyl)-5-(pyridin-4-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49836293

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The IUPAC name of 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (CID 57390546) is 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride.
What is the SMILES notation for 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The canonical SMILES for 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3.
What is the InChIKey of 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The InChIKey is ZZBWPWGBVSWJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2.ClH/c23-16-6-1-2-7-18(16)28-22(30)21-17(25-28)11-20(29)27-10-4-9-26(14-19(21)27)13-15-5-3-8-24-12-15;/h1-3,5-8,11-12,25H,4,9-10,13-14H2;1H.
What are the key properties of 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride has a molecular weight of 458.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-13-(pyridin-3-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is sourced from PubChem (CID 57390546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).