N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide

C32H27N5O2 — CID 135916059

IUPACN-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H27N5O2/c1-21-18-23(32(39)37-20-24-19-33-36(2)30(24)34-28-14-8-9-15-29(28)37)16-17-27(21)35-31(38)26-13-7-6-12-25(26)22-10-4-3-5-11-22/h3-19,34H,20H2,1-2H3,(H,35,38)
InChIKeyUILRVXAQZKZLBN-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.55
Rot. Bonds4

About N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide

N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 135916059) has the molecular formula C32H27N5O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
PubChem CID135916059
Molecular FormulaC32H27N5O2
Molecular Weight513.60 g/mol
Exact Mass513.22
IUPAC NameN-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H27N5O2/c1-21-18-23(32(39)37-20-24-19-33-36(2)30(24)34-28-14-8-9-15-29(28)37)16-17-27(21)35-31(38)26-13-7-6-12-25(26)22-10-4-3-5-11-22/h3-19,34H,20H2,1-2H3,(H,35,38)
InChIKeyUILRVXAQZKZLBN-UHFFFAOYSA-N
XLogP6.55
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
The IUPAC name of N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide (CID 135916059) is N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
The InChIKey is UILRVXAQZKZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2/c1-21-18-23(32(39)37-20-24-19-33-36(2)30(24)34-28-14-8-9-15-29(28)37)16-17-27(21)35-31(38)26-13-7-6-12-25(26)22-10-4-3-5-11-22/h3-19,34H,20H2,1-2H3,(H,35,38).
What are the key properties of N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide?
N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 513.60 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 135916059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).