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

C25H28N6O2 — CID 135916060

IUPACN-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1
InChIInChI=1S/C25H28N6O2/c1-17-13-18(9-10-19(17)14-26-25(33)30-11-5-6-12-30)24(32)31-16-20-15-27-29(2)23(20)28-21-7-3-4-8-22(21)31/h3-4,7-10,13,15,28H,5-6,11-12,14,16H2,1-2H3,(H,26,33)
InChIKeyHEHDBTXQQZDKLF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.94
Rot. Bonds3

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

N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 135916060) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID135916060
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1
InChIInChI=1S/C25H28N6O2/c1-17-13-18(9-10-19(17)14-26-25(33)30-11-5-6-12-30)24(32)31-16-20-15-27-29(2)23(20)28-21-7-3-4-8-22(21)31/h3-4,7-10,13,15,28H,5-6,11-12,14,16H2,1-2H3,(H,26,33)
InChIKeyHEHDBTXQQZDKLF-UHFFFAOYSA-N
XLogP3.94
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.94
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]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 135916060) is N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1.
What is the InChIKey of N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is HEHDBTXQQZDKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-13-18(9-10-19(17)14-26-25(33)30-11-5-6-12-30)24(32)31-16-20-15-27-29(2)23(20)28-21-7-3-4-8-22(21)31/h3-4,7-10,13,15,28H,5-6,11-12,14,16H2,1-2H3,(H,26,33).
What are the key properties of N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide?
N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.94, 3 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]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 135916060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).