1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C30H32ClN5O2 — CID 133072012

IUPAC1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(C)CCN(C(=O)c2c3ccccc3nn2Cc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C30H32ClN5O2/c1-22(37)35-17-7-16-33(2)18-19-34(21-24-8-3-6-11-28(24)35)30(38)29-26-9-4-5-10-27(26)32-36(29)20-23-12-14-25(31)15-13-23/h3-6,8-15H,7,16-21H2,1-2H3
InChIKeyMJZGQVIOKKWNKH-UHFFFAOYSA-N
MW530.07 g/mol
LogP5.07
Rot. Bonds3

About 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133072012) has the molecular formula C30H32ClN5O2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133072012
Molecular FormulaC30H32ClN5O2
Molecular Weight530.07 g/mol
Exact Mass529.22
IUPAC Name1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(C)CCN(C(=O)c2c3ccccc3nn2Cc2ccc(Cl)cc2)Cc2ccccc21
InChIInChI=1S/C30H32ClN5O2/c1-22(37)35-17-7-16-33(2)18-19-34(21-24-8-3-6-11-28(24)35)30(38)29-26-9-4-5-10-27(26)32-36(29)20-23-12-14-25(31)15-13-23/h3-6,8-15H,7,16-21H2,1-2H3
InChIKeyMJZGQVIOKKWNKH-UHFFFAOYSA-N
XLogP5.07
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 133067889
1-[9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068348
1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067782
1-[9-(5-chloropyridine-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155990156
[6-[(4-chlorophenyl)methyl]-10-(1-propylpyrazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
CID 110068701
1-[9-(5-chloro-1-methylbenzimidazole-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133067579
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(6-methylpyridine-3-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066332
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067815
1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066343
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
CID 110075787

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133072012) is 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(C)CCN(C(=O)c2c3ccccc3nn2Cc2ccc(Cl)cc2)Cc2ccccc21.
What is the InChIKey of 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is MJZGQVIOKKWNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O2/c1-22(37)35-17-7-16-33(2)18-19-34(21-24-8-3-6-11-28(24)35)30(38)29-26-9-4-5-10-27(26)32-36(29)20-23-12-14-25(31)15-13-23/h3-6,8-15H,7,16-21H2,1-2H3.
What are the key properties of 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 530.07 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133072012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).