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

C23H21Cl3N4O2 — CID 57399291

IUPAC4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-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(Cc1ccccc1Cl)C3
InChIInChI=1S/C23H20Cl2N4O2.ClH/c24-16-7-2-1-6-15(16)13-27-10-5-11-28-20(14-27)22-18(12-21(28)30)26-29(23(22)31)19-9-4-3-8-17(19)25;/h1-4,6-9,12,26H,5,10-11,13-14H2;1H
InChIKeyHTWSRPVBPBFPNO-UHFFFAOYSA-N
MW491.81 g/mol
LogP4.61
Rot. Bonds3

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

4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (PubChem CID 57399291) has the molecular formula C23H21Cl3N4O2 and a molecular weight of 491.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
PubChem CID57399291
Molecular FormulaC23H21Cl3N4O2
Molecular Weight491.81 g/mol
Exact Mass490.07
IUPAC Name4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-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(Cc1ccccc1Cl)C3
InChIInChI=1S/C23H20Cl2N4O2.ClH/c24-16-7-2-1-6-15(16)13-27-10-5-11-28-20(14-27)22-18(12-21(28)30)26-29(23(22)31)19-9-4-3-8-17(19)25;/h1-4,6-9,12,26H,5,10-11,13-14H2;1H
InChIKeyHTWSRPVBPBFPNO-UHFFFAOYSA-N
XLogP4.61
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-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

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CID 58496428
4-((benzyl(methyl)amino)methyl)-2-(2-chloro-4-fluorophenyl)-5-(3-methoxypropyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49836290
2-(2-Chlorophenyl)-4-(2-fluorophenyl)-5-methyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49836516
2-(2-Chlorophenyl)-4,5-dimethyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49837572
2-(2-Chlorophenyl)-5-(cyclohexylmethyl)-4-methyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49837684
2-(2-chlorophenyl)-5-(2-(dimethylamino)ethyl)-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49837686
2-(2-chlorophenyl)-4-methyl-5-(4-(4-methylpiperazin-1-yl)-4-oxobutyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49837687
2-(2-chlorophenyl)-4-methyl-5-(3-phenylprop-2-ynyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49837783
2-(2-chlorophenyl)-4-methyl-5-(4-((4-methylpiperazin-1-yl)methyl)benzyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
CID 49837785
Tert-butyl 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylate
CID 51035726
10-benzyl-2-(2-chlorophenyl)-7,8,9,11-tetrahydro-3H-pyrazolo[4,5]pyrido[5,6-a][1,4]diazepine-1,5-dione
CID 51035721
4-(2-Chlorophenyl)-13-[(4-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
CID 57390545

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (CID 57399291) is 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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(Cc1ccccc1Cl)C3.
What is the InChIKey of 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The InChIKey is HTWSRPVBPBFPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2.ClH/c24-16-7-2-1-6-15(16)13-27-10-5-11-28-20(14-27)22-18(12-21(28)30)26-29(23(22)31)19-9-4-3-8-17(19)25;/h1-4,6-9,12,26H,5,10-11,13-14H2;1H.
What are the key properties of 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride has a molecular weight of 491.81 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-13-[(2-chlorophenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is sourced from PubChem (CID 57399291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).