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

C₂₇H₃₁ClN₆O₆ — CID 118862753

About [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 118862753) has the molecular formula C₂₇H₃₁ClN₆O₆ and a molecular weight of 571.03 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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 118862753
• Molecular Formula: C₂₇H₃₁ClN₆O₆
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.20
• IUPAC Name: [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CN1N=C2CCN(C(=O)C(COc3cncc(Cl)c3)NC(=O)C(C)(C)NC(=O)O)CC2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C27H31ClN6O6/c1-26(2,31-25(38)39)23(36)30-20(15-40-19-11-18(28)13-29-14-19)22(35)34-10-9-21-27(16-34,24(37)33(3)32-21)12-17-7-5-4-6-8-17/h4-8,11,13-14,20,31H,9-10,12,15-16H2,1-3H3,(H,30,36)(H,38,39)
• InChIKey: HLDKSNQEAQUSOF-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 118862753) is [1-[[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CN1N=C2CCN(C(=O)C(COc3cncc(Cl)c3)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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is HLDKSNQEAQUSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O6/c1-26(2,31-25(38)39)23(36)30-20(15-40-19-11-18(28)13-29-14-19)22(35)34-10-9-21-27(16-34,24(37)33(3)32-21)12-17-7-5-4-6-8-17/h4-8,11,13-14,20,31H,9-10,12,15-16H2,1-3H3,(H,30,36)(H,38,39).

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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 571.03 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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)-3-[(5-chloro-3-pyridinyl)oxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 118862753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118862753 — identifiers, structure, computed properties (public domain)

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