N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride

C27H36Cl2N6O4 — CID 69371517

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

N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride (PubChem CID 69371517) has the molecular formula C27H36Cl2N6O4 and a molecular weight of 579.53 g/mol. Its IUPAC name is N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride
• PubChem CID: 69371517
• Molecular Formula: C27H36Cl2N6O4
• Molecular Weight: 579.53 g/mol
• Exact Mass: 578.22
• IUPAC Name: N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccn2)C1=O.Cl.Cl
• InChI: InChI=1S/C27H34N6O4.2ClH/c1-26(2,28)24(35)30-21(17-37-16-19-9-5-4-6-10-19)23(34)33-14-12-22-27(18-33,25(36)32(3)31-22)15-20-11-7-8-13-29-20;;/h4-11,13,21H,12,14-18,28H2,1-3H3,(H,30,35);2*1H/t21-,27+;;/m1../s1
• InChIKey: MLAMNJCKTBJIMA-QCZSIQMMSA-N
• XLogP: 1.95
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride?

The IUPAC name of N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride (CID 69371517) is N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride.

What is the SMILES notation for N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride?

The canonical SMILES for N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride is CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccn2)C1=O.Cl.Cl.

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

The InChIKey is MLAMNJCKTBJIMA-QCZSIQMMSA-N. The full InChI is InChI=1S/C27H34N6O4.2ClH/c1-26(2,28)24(35)30-21(17-37-16-19-9-5-4-6-10-19)23(34)33-14-12-22-27(18-33,25(36)32(3)31-22)15-20-11-7-8-13-29-20;;/h4-11,13,21H,12,14-18,28H2,1-3H3,(H,30,35);2*1H/t21-,27+;;/m1../s1.

What are the key properties of N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride?

N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride has a molecular weight of 579.53 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;dihydrochloride is sourced from PubChem (CID 69371517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).