2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C29H29N5O4 — CID 167264786

IUPAC2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc(C(=O)NCc2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C)cc3CC4)cc2)c(OC)c1
InChIInChI=1S/C29H29N5O4/c1-17-4-11-23-20(14-17)12-13-34-28(32-23)25(27(30)35)26(33-34)19-7-5-18(6-8-19)16-31-29(36)22-10-9-21(37-2)15-24(22)38-3/h4-11,14-15,32H,12-13,16H2,1-3H3,(H2,30,35)(H,31,36)
InChIKeyJJSFCPYHJHGNQL-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167264786) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167264786
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1ccc(C(=O)NCc2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C)cc3CC4)cc2)c(OC)c1
InChIInChI=1S/C29H29N5O4/c1-17-4-11-23-20(14-17)12-13-34-28(32-23)25(27(30)35)26(33-34)19-7-5-18(6-8-19)16-31-29(36)22-10-9-21(37-2)15-24(22)38-3/h4-11,14-15,32H,12-13,16H2,1-3H3,(H2,30,35)(H,31,36)
InChIKeyJJSFCPYHJHGNQL-UHFFFAOYSA-N
XLogP4.20
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299799
2-[4-(anilinomethyl)phenyl]-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420482
2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 170553224
2-(4-hydroxyphenyl)-8-methoxy-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 143420484
2-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151636
8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174299800
8-tert-butyl-2-[4-[[(4,5-difluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167265222
8-tert-butyl-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174304042
2-[2,3-difluoro-4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167264797
8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 174303993
8-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[[2-methoxy-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 167151553
2-(4-phenoxyphenyl)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1,8-dicarboxamide
CID 175750463

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167264786) is 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccc(C(=O)NCc2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C)cc3CC4)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is JJSFCPYHJHGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17-4-11-23-20(14-17)12-13-34-28(32-23)25(27(30)35)26(33-34)19-7-5-18(6-8-19)16-31-29(36)22-10-9-21(37-2)15-24(22)38-3/h4-11,14-15,32H,12-13,16H2,1-3H3,(H2,30,35)(H,31,36).
What are the key properties of 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,4-dimethoxybenzoyl)amino]methyl]phenyl]-8-methyl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167264786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).