1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea

C23H26N6O2 — CID 135916061

IUPAC1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C
InChIInChI=1S/C23H26N6O2/c1-15-11-16(9-10-17(15)12-24-23(31)27(2)3)22(30)29-14-18-13-25-28(4)21(18)26-19-7-5-6-8-20(19)29/h5-11,13,26H,12,14H2,1-4H3,(H,24,31)
InChIKeyHZZMEZIKHHEEDD-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.40
Rot. Bonds3

About 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea

1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea (PubChem CID 135916061) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea
PubChem CID135916061
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea
SMILESCc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C
InChIInChI=1S/C23H26N6O2/c1-15-11-16(9-10-17(15)12-24-23(31)27(2)3)22(30)29-14-18-13-25-28(4)21(18)26-19-7-5-6-8-20(19)29/h5-11,13,26H,12,14H2,1-4H3,(H,24,31)
InChIKeyHZZMEZIKHHEEDD-UHFFFAOYSA-N
XLogP3.40
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea (CID 135916061) is 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea?
The InChIKey is HZZMEZIKHHEEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-11-16(9-10-17(15)12-24-23(31)27(2)3)22(30)29-14-18-13-25-28(4)21(18)26-19-7-5-6-8-20(19)29/h5-11,13,26H,12,14H2,1-4H3,(H,24,31).
What are the key properties of 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea?
1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea has a molecular weight of 418.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 135916061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).