[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate

C32H41ClN6O3 — CID 137204129

IUPAC[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCN(CCC(C)(C)C)CC2)ccc1C(=O)N1Cc2cnn(C)c2Nc2cc(Cl)ccc21
InChIInChI=1S/C32H41ClN6O3/c1-21-16-22(18-34-31(41)42-25-10-13-38(14-11-25)15-12-32(2,3)4)6-8-26(21)30(40)39-20-23-19-35-37(5)29(23)36-27-17-24(33)7-9-28(27)39/h6-9,16-17,19,25,36H,10-15,18,20H2,1-5H3,(H,34,41)
InChIKeySWTOOYIWPNFFOT-UHFFFAOYSA-N
MW593.17 g/mol
LogP6.41
Rot. Bonds6

About [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate

[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate (PubChem CID 137204129) has the molecular formula C32H41ClN6O3 and a molecular weight of 593.17 g/mol. Its IUPAC name is [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Name[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate
PubChem CID137204129
Molecular FormulaC32H41ClN6O3
Molecular Weight593.17 g/mol
Exact Mass592.29
IUPAC Name[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCN(CCC(C)(C)C)CC2)ccc1C(=O)N1Cc2cnn(C)c2Nc2cc(Cl)ccc21
InChIInChI=1S/C32H41ClN6O3/c1-21-16-22(18-34-31(41)42-25-10-13-38(14-11-25)15-12-32(2,3)4)6-8-26(21)30(40)39-20-23-19-35-37(5)29(23)36-27-17-24(33)7-9-28(27)39/h6-9,16-17,19,25,36H,10-15,18,20H2,1-5H3,(H,34,41)
InChIKeySWTOOYIWPNFFOT-UHFFFAOYSA-N
XLogP6.41
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate with MolForge

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Related Compounds

N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-(1-ethylsulfonylpiperidin-4-yl)propanamide;N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;hydrochloride
CID 161170714
(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-[4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]propoxy]-2-fluorophenyl]methanone
CID 135736065
N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]propanamide
CID 135736032
[4-[[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]methyl]-2-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 149048955
cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
CID 137204062
N-[[4-[(7E)-7-[(2E)-2-chloropenta-2,4-dienylidene]-1-methyl-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-3-methylphenyl]methyl]-3-piperidin-4-ylpropanamide;ethane
CID 143188964
4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135475348
3-[[(3R,5S)-5-(dimethylcarbamothioyl)-1-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]benzoic acid
CID 171649452
CID 172735905
CID 172735905
(2-bromophenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293868
[4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
CID 160845005
(1-methylpiperidin-4-yl) N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]carbamate
CID 122274109

Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate?
The IUPAC name of [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate (CID 137204129) is [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate.
What is the SMILES notation for [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate?
The canonical SMILES for [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate is Cc1cc(CNC(=O)OC2CCN(CCC(C)(C)C)CC2)ccc1C(=O)N1Cc2cnn(C)c2Nc2cc(Cl)ccc21.
What is the InChIKey of [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate?
The InChIKey is SWTOOYIWPNFFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O3/c1-21-16-22(18-34-31(41)42-25-10-13-38(14-11-25)15-12-32(2,3)4)6-8-26(21)30(40)39-20-23-19-35-37(5)29(23)36-27-17-24(33)7-9-28(27)39/h6-9,16-17,19,25,36H,10-15,18,20H2,1-5H3,(H,34,41).
What are the key properties of [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate?
[1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate has a molecular weight of 593.17 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethylbutyl)piperidin-4-yl] N-[[4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-3-methylphenyl]methyl]carbamate is sourced from PubChem (CID 137204129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).