N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide

C25H23N5O2 — CID 140764917

IUPACN-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide
SMILESCc1cc2n(n1)CCC(NC(=O)c1cc3c(-c4ccccc4)cccc3cn1)C(=O)N2C
InChIInChI=1S/C25H23N5O2/c1-16-13-23-29(2)25(32)21(11-12-30(23)28-16)27-24(31)22-14-20-18(15-26-22)9-6-10-19(20)17-7-4-3-5-8-17/h3-10,13-15,21H,11-12H2,1-2H3,(H,27,31)
InChIKeyAYUQRSUEAAODSC-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.57
Rot. Bonds3

About N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide

N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide (PubChem CID 140764917) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide
PubChem CID140764917
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide
SMILESCc1cc2n(n1)CCC(NC(=O)c1cc3c(-c4ccccc4)cccc3cn1)C(=O)N2C
InChIInChI=1S/C25H23N5O2/c1-16-13-23-29(2)25(32)21(11-12-30(23)28-16)27-24(31)22-14-20-18(15-26-22)9-6-10-19(20)17-7-4-3-5-8-17/h3-10,13-15,21H,11-12H2,1-2H3,(H,27,31)
InChIKeyAYUQRSUEAAODSC-UHFFFAOYSA-N
XLogP3.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6R)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 149193231
bis(1-benzyl-N-[(6S)-2-(1-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide);methane
CID 157377602
(7S)-7-(2,2-difluoropropyl)-N-[(6S)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-7-methyl-5H-furo[3,4-d]pyrimidine-2-carboxamide
CID 163539538
3-[(6S)-6-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-2-yl]azetidine-1-carboxylic acid
CID 175813156
6-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122048334
5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid
CID 167921982
1-[(6S)-2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 140764896
N-[(6R)-2-(2-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-5-carboxamide
CID 175813205
N-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
CID 96526242
N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
CID 96526243
6-methyl-2-(methylamino)-N-[(3R)-2-oxo-1-phenylpyrrolidin-3-yl]pyrimidine-4-carboxamide
CID 100678434
4-methoxy-N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-3-phenylbenzamide
CID 126780344

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide?
The IUPAC name of N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide (CID 140764917) is N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide is Cc1cc2n(n1)CCC(NC(=O)c1cc3c(-c4ccccc4)cccc3cn1)C(=O)N2C.
What is the InChIKey of N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide?
The InChIKey is AYUQRSUEAAODSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-13-23-29(2)25(32)21(11-12-30(23)28-16)27-24(31)22-14-20-18(15-26-22)9-6-10-19(20)17-7-4-3-5-8-17/h3-10,13-15,21H,11-12H2,1-2H3,(H,27,31).
What are the key properties of N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide?
N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-5-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 140764917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).