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N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C31H35N5O4 — CID 118862719

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCN1N=C2CCN(C(=O)C(COc3cccc4ccccc34)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C31H35N5O4/c1-30(2,32)28(38)33-24(19-40-25-15-9-13-22-12-7-8-14-23(22)25)27(37)36-17-16-26-31(20-36,29(39)35(3)34-26)18-21-10-5-4-6-11-21/h4-15,24H,16-20,32H2,1-3H3,(H,33,38)
InChIKeyICLSWAQWMVIXSY-UHFFFAOYSA-N
MW541.65 g/mol
LogP2.73
Rot. Bonds8

About N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 118862719) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID118862719
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC NameN-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
SMILESCN1N=C2CCN(C(=O)C(COc3cccc4ccccc34)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
InChIInChI=1S/C31H35N5O4/c1-30(2,32)28(38)33-24(19-40-25-15-9-13-22-12-7-8-14-23(22)25)27(37)36-17-16-26-31(20-36,29(39)35(3)34-26)18-21-10-5-4-6-11-21/h4-15,24H,16-20,32H2,1-3H3,(H,33,38)
InChIKeyICLSWAQWMVIXSY-UHFFFAOYSA-N
XLogP2.73
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 118862719) is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)C(COc3cccc4ccccc34)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O.
What is the InChIKey of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is ICLSWAQWMVIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-30(2,32)28(38)33-24(19-40-25-15-9-13-22-12-7-8-14-23(22)25)27(37)36-17-16-26-31(20-36,29(39)35(3)34-26)18-21-10-5-4-6-11-21/h4-15,24H,16-20,32H2,1-3H3,(H,33,38).
What are the key properties of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?
N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 541.65 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-naphthalen-1-yloxy-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 118862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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