[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid

C21H27N5O3 — CID 136595483

IUPAC[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)C1CCC(CNC(=O)O)CC1
InChIInChI=1S/C21H27N5O3/c1-13-3-8-18-17(9-13)24-19-16(11-23-25(19)2)12-26(18)20(27)15-6-4-14(5-7-15)10-22-21(28)29/h3,8-9,11,14-15,22,24H,4-7,10,12H2,1-2H3,(H,28,29)
InChIKeyISEGMVRXYOKUST-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.39
Rot. Bonds3

About [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid

[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid (PubChem CID 136595483) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid
PubChem CID136595483
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)C1CCC(CNC(=O)O)CC1
InChIInChI=1S/C21H27N5O3/c1-13-3-8-18-17(9-13)24-19-16(11-23-25(19)2)12-26(18)20(27)15-6-4-14(5-7-15)10-22-21(28)29/h3,8-9,11,14-15,22,24H,4-7,10,12H2,1-2H3,(H,28,29)
InChIKeyISEGMVRXYOKUST-UHFFFAOYSA-N
XLogP3.39
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid (CID 136595483) is [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid is Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)C1CCC(CNC(=O)O)CC1.
What is the InChIKey of [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid?
The InChIKey is ISEGMVRXYOKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-3-8-18-17(9-13)24-19-16(11-23-25(19)2)12-26(18)20(27)15-6-4-14(5-7-15)10-22-21(28)29/h3,8-9,11,14-15,22,24H,4-7,10,12H2,1-2H3,(H,28,29).
What are the key properties of [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid?
[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid has a molecular weight of 397.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 136595483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).