5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C25H35N5O4 — CID 93332291

IUPAC5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC[C@H](C)NC(=O)CCN(CCOC)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H35N5O4/c1-4-19(2)26-23(31)11-14-28(15-16-34-3)24(32)21-17-22-25(33)29(12-8-13-30(22)27-21)18-20-9-6-5-7-10-20/h5-7,9-10,17,19H,4,8,11-16,18H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyAULKUTYNQPHZBS-IBGZPJMESA-N
MW469.59 g/mol
LogP2.32
Rot. Bonds11

About 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 93332291) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID93332291
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC[C@H](C)NC(=O)CCN(CCOC)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H35N5O4/c1-4-19(2)26-23(31)11-14-28(15-16-34-3)24(32)21-17-22-25(33)29(12-8-13-30(22)27-21)18-20-9-6-5-7-10-20/h5-7,9-10,17,19H,4,8,11-16,18H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyAULKUTYNQPHZBS-IBGZPJMESA-N
XLogP2.32
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzyl-N-[3-(ethylamino)-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049936
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
5-benzyl-N-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-(2-methylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049611
5-benzyl-N-(2-methylpropyl)-4-oxo-N-[3-oxo-3-(2-phenylethylamino)propyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049920
3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid
CID 42854013
N-butan-2-yl-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50797863
5-benzyl-4-oxo-N-propyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798056
N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46050024
1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpyrrolidine-2-carboxamide
CID 46049863
5-benzyl-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049596
1-(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-N-butan-2-ylpiperidine-2-carboxamide
CID 42854936
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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 93332291) is 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC[C@H](C)NC(=O)CCN(CCOC)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.
What is the InChIKey of 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is AULKUTYNQPHZBS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5O4/c1-4-19(2)26-23(31)11-14-28(15-16-34-3)24(32)21-17-22-25(33)29(12-8-13-30(22)27-21)18-20-9-6-5-7-10-20/h5-7,9-10,17,19H,4,8,11-16,18H2,1-3H3,(H,26,31)/t19-/m0/s1.
What are the key properties of 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-N-(2-methoxyethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 93332291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).