1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

C26H35N5O3 — CID 26227099

IUPAC1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)(C)CC(=O)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1
InChIInChI=1S/C26H35N5O3/c1-26(2,3)17-23(33)30-13-10-21-20(18-30)24(25(34)29-14-11-22(32)27-12-16-29)28-31(21)15-9-19-7-5-4-6-8-19/h4-8H,9-18H2,1-3H3,(H,27,32)
InChIKeyLYBKMMRHSRKNFB-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.41
Rot. Bonds5

About 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 26227099) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID26227099
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)(C)CC(=O)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1
InChIInChI=1S/C26H35N5O3/c1-26(2,3)17-23(33)30-13-10-21-20(18-30)24(25(34)29-14-11-22(32)27-12-16-29)28-31(21)15-9-19-7-5-4-6-8-19/h4-8H,9-18H2,1-3H3,(H,27,32)
InChIKeyLYBKMMRHSRKNFB-UHFFFAOYSA-N
XLogP2.41
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[5-(2-cyclopentylacetyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26227545
1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26220473
1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26224554
1-[5-[(2S)-butan-2-yl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26219349
1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26219960
2,2-dimethyl-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 26137509
[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 26227260
(4-hydroxypiperidin-1-yl)-[1-(2-phenylethyl)-5-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26215389
(2-methylpyrazol-3-yl)-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 26222128
4-[1-benzyl-5-(2-methylsulfanylpyridine-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26215448
4-[1-benzyl-5-[(1R)-2,2-diethylcyclopropanecarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26133109
ethyl 5-(2-methoxyacetyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26136993

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (CID 26227099) is 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is CC(C)(C)CC(=O)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1.
What is the InChIKey of 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is LYBKMMRHSRKNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-26(2,3)17-23(33)30-13-10-21-20(18-30)24(25(34)29-14-11-22(32)27-12-16-29)28-31(21)15-9-19-7-5-4-6-8-19/h4-8H,9-18H2,1-3H3,(H,27,32).
What are the key properties of 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 465.60 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26227099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).