(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide

C31H34N4O4 — CID 140837810

About (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide

(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide (PubChem CID 140837810) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide
• PubChem CID: 140837810
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3ccc4ccccc4c3)C(C)(C)C(N)=O)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C31H34N4O4/c1-30(2,28(32)37)25(19-39-24-14-13-22-11-7-8-12-23(22)17-24)27(36)35-16-15-26-31(20-35,29(38)34(3)33-26)18-21-9-5-4-6-10-21/h4-14,17,25H,15-16,18-20H2,1-3H3,(H2,32,37)/t25-,31-/m1/s1
• InChIKey: YRTKJRMMIONQII-OOWIMERYSA-N
• XLogP: 3.64
• TPSA: 105.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide?

The IUPAC name of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide (CID 140837810) is (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide.

What is the SMILES notation for (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide?

The canonical SMILES for (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide is CN1N=C2CCN(C(=O)[C@@H](COc3ccc4ccccc4c3)C(C)(C)C(N)=O)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide?

The InChIKey is YRTKJRMMIONQII-OOWIMERYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-30(2,28(32)37)25(19-39-24-14-13-22-11-7-8-12-23(22)17-24)27(36)35-16-15-26-31(20-35,29(38)34(3)33-26)18-21-9-5-4-6-10-21/h4-14,17,25H,15-16,18-20H2,1-3H3,(H2,32,37)/t25-,31-/m1/s1.

What are the key properties of (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide?

(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide has a molecular weight of 526.64 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-dimethyl-3-(naphthalen-2-yloxymethyl)-4-oxobutanamide is sourced from PubChem (CID 140837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).