[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

C30H34N6O6 — CID 118862931

IUPAC[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCN1N=C2CCN(C(=O)C(CCOc3cccc(C#N)c3)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C30H34N6O6/c1-29(2,33-28(40)41)26(38)32-23(13-15-42-22-11-7-10-21(16-22)18-31)25(37)36-14-12-24-30(19-36,27(39)35(3)34-24)17-20-8-5-4-6-9-20/h4-11,16,23,33H,12-15,17,19H2,1-3H3,(H,32,38)(H,40,41)
InChIKeyYNVSLDJJBUKDBC-UHFFFAOYSA-N
MW574.64 g/mol
LogP2.15
Rot. Bonds10

About [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 118862931) has the molecular formula C30H34N6O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID118862931
Molecular FormulaC30H34N6O6
Molecular Weight574.64 g/mol
Exact Mass574.25
IUPAC Name[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCN1N=C2CCN(C(=O)C(CCOc3cccc(C#N)c3)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C30H34N6O6/c1-29(2,33-28(40)41)26(38)32-23(13-15-42-22-11-7-10-21(16-22)18-31)25(37)36-14-12-24-30(19-36,27(39)35(3)34-24)17-20-8-5-4-6-9-20/h4-11,16,23,33H,12-15,17,19H2,1-3H3,(H,32,38)(H,40,41)
InChIKeyYNVSLDJJBUKDBC-UHFFFAOYSA-N
XLogP2.15
TPSA164.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 118862931) is [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CN1N=C2CCN(C(=O)C(CCOc3cccc(C#N)c3)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O.
What is the InChIKey of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is YNVSLDJJBUKDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O6/c1-29(2,33-28(40)41)26(38)32-23(13-15-42-22-11-7-10-21(16-22)18-31)25(37)36-14-12-24-30(19-36,27(39)35(3)34-24)17-20-8-5-4-6-9-20/h4-11,16,23,33H,12-15,17,19H2,1-3H3,(H,32,38)(H,40,41).
What are the key properties of [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
[1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 574.64 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-(3-cyanophenoxy)-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118862931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).