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

C30H37N5O6 — CID 121305019

About [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 121305019) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 121305019
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CN1N=C2CCN(C(=O)C(CCc3ccccc3CO)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C30H37N5O6/c1-29(2,32-28(40)41)26(38)31-23(14-13-21-11-7-8-12-22(21)18-36)25(37)35-16-15-24-30(19-35,27(39)34(3)33-24)17-20-9-5-4-6-10-20/h4-12,23,32,36H,13-19H2,1-3H3,(H,31,38)(H,40,41)
• InChIKey: PXCRGLHWGPIALG-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 151.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 121305019) is [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-4-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CN1N=C2CCN(C(=O)C(CCc3ccccc3CO)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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is PXCRGLHWGPIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-29(2,32-28(40)41)26(38)31-23(14-13-21-11-7-8-12-22(21)18-36)25(37)35-16-15-24-30(19-35,27(39)34(3)33-24)17-20-9-5-4-6-10-20/h4-12,23,32,36H,13-19H2,1-3H3,(H,31,38)(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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 563.66 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-[2-(hydroxymethyl)phenyl]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 121305019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).