N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C25H33N5O3 — CID 42855084

IUPACN-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(CN2CCCn3nc(C(=O)N(C)CC(=O)NC4CCCCC4)cc3C2=O)cc1
InChIInChI=1S/C25H33N5O3/c1-18-9-11-19(12-10-18)16-29-13-6-14-30-22(25(29)33)15-21(27-30)24(32)28(2)17-23(31)26-20-7-4-3-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3,(H,26,31)
InChIKeySRQVAVQOUYYEEA-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.76
Rot. Bonds6

About N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 42855084) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID42855084
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(CN2CCCn3nc(C(=O)N(C)CC(=O)NC4CCCCC4)cc3C2=O)cc1
InChIInChI=1S/C25H33N5O3/c1-18-9-11-19(12-10-18)16-29-13-6-14-30-22(25(29)33)15-21(27-30)24(32)28(2)17-23(31)26-20-7-4-3-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3,(H,26,31)
InChIKeySRQVAVQOUYYEEA-UHFFFAOYSA-N
XLogP2.76
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049849
5-benzyl-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049575
N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-N-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049701
N-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049976
N-cyclopropyl-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034567
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332426
N-[2-[cyclohexyl(methyl)amino]ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086394
N,5-dibenzyl-N-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46078708
5-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53034560
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049665
5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 92986873
5-benzyl-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049845

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 42855084) is N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(CN2CCCn3nc(C(=O)N(C)CC(=O)NC4CCCCC4)cc3C2=O)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is SRQVAVQOUYYEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18-9-11-19(12-10-18)16-29-13-6-14-30-22(25(29)33)15-21(27-30)24(32)28(2)17-23(31)26-20-7-4-3-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3,(H,26,31).
What are the key properties of N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxoethyl]-N-methyl-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42855084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).