4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide

C34H39N7O4 — CID 137212772

IUPAC4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCOc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIInChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
InChIKeyGKUYUWKWQGAJPA-UHFFFAOYSA-N
MW609.73 g/mol
LogP4.68
Rot. Bonds7

About 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide

4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 137212772) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID137212772
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Name4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCOc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIInChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43)
InChIKeyGKUYUWKWQGAJPA-UHFFFAOYSA-N
XLogP4.68
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,5-Dimethoxyphenyl)methyl]-5-(1,3-dimethylpyrazol-4-yl)-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572276
Way-267464
CID 135506374
6-[3-amino-1-[3-(3-methoxyphenyl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 46231534
8-[4-[(3,5-Dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one
CID 137189941
5-[4-[(3,5-Dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)pentan-1-one
CID 137212769
6-[4-[(3,5-Dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)hexan-1-one
CID 137212770
7-[4-[(3,5-Dimethoxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)heptan-1-one
CID 137212771
8-[4-[(3,5-Dihydroxyphenyl)methyl]piperazin-1-yl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)octan-1-one
CID 137212776
2-[4-[4-[(3,5-Dihydroxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)ethanone
CID 145949926
3-[2-[4-[(3,5-Dihydroxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)propan-1-one
CID 145955181
2-[3-[4-[(3,5-Dihydroxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)ethanone
CID 145959206
3-[3-[4-[(3,5-Dihydroxyphenyl)methyl]piperazin-1-yl]phenyl]-1-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)propan-1-one
CID 145971236

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide (CID 137212772) is 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is GKUYUWKWQGAJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-23-15-25(33(42)41-22-27-20-36-38(2)32(27)37-30-7-5-6-8-31(30)41)9-10-26(23)19-35-34(43)40-13-11-39(12-14-40)21-24-16-28(44-3)18-29(17-24)45-4/h5-10,15-18,20,37H,11-14,19,21-22H2,1-4H3,(H,35,43).
What are the key properties of 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 609.73 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenyl)methyl]-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 137212772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).