N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol

C31H45N5O5 — CID 90685315

About N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol (PubChem CID 90685315) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 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)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol.

Molecular Properties

• Compound Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol
• PubChem CID: 90685315
• Molecular Formula: C31H45N5O5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.34
• IUPAC Name: N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol
• SMILES: CC.CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O.CO
• InChI: InChI=1S/C28H35N5O4.C2H6.CH4O/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20;2*1-2/h4-13,22H,14-19,29H2,1-3H3,(H,30,35);1-2H3;2H,1H3
• InChIKey: XHGPYAJYYYYKTD-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 137.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol?

The IUPAC name of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol (CID 90685315) is N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol.

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)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol?

The canonical SMILES for N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol is CC.CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O.CO.

What is the InChIKey of N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol?

The InChIKey is XHGPYAJYYYYKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4.C2H6.CH4O/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20;2*1-2/h4-13,22H,14-19,29H2,1-3H3,(H,30,35);1-2H3;2H,1H3.

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)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol?

N-[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol has a molecular weight of 567.73 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;ethane;methanol is sourced from PubChem (CID 90685315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).