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

C24H33N5O2 — CID 26219349

IUPAC1-[5-[(2S)-butan-2-yl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCC[C@H](C)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1
InChIInChI=1S/C24H33N5O2/c1-3-18(2)28-13-10-21-20(17-28)23(24(31)27-14-11-22(30)25-12-16-27)26-29(21)15-9-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeyPXSBJJKEEJRTMC-SFHVURJKSA-N
MW423.56 g/mol
LogP2.24
Rot. Bonds6

About 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

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 (PubChem CID 26219349) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-[(2S)-butan-2-yl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID26219349
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name1-[5-[(2S)-butan-2-yl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCC[C@H](C)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1
InChIInChI=1S/C24H33N5O2/c1-3-18(2)28-13-10-21-20(17-28)23(24(31)27-14-11-22(30)25-12-16-27)26-29(21)15-9-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeyPXSBJJKEEJRTMC-SFHVURJKSA-N
XLogP2.24
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[(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
(2R)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-morpholin-4-ylpropan-1-one
CID 26138972
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
4-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 45160636
(4-hydroxypiperidin-1-yl)-[1-(2-phenylethyl)-5-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26215389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)N1CCc2c(c(C(=O)N3CCNC(=O)CC3)nn2CCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is PXSBJJKEEJRTMC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-3-18(2)28-13-10-21-20(17-28)23(24(31)27-14-11-22(30)25-12-16-27)26-29(21)15-9-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,25,30)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.56 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26219349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).