tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate

C34H44N6O3 — CID 138523174

About tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate

tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 138523174) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate
• PubChem CID: 138523174
• Molecular Formula: C34H44N6O3
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.35
• IUPAC Name: tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4(C)C)cc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C34H44N6O3/c1-21(2)39-30(41)25-20-36-29(19-27(25)40(39)24-13-15-35-28(18-24)32(3,4)5)37-23-11-12-26-22(17-23)14-16-38(34(26,9)10)31(42)43-33(6,7)8/h11-13,15,17-21H,14,16H2,1-10H3,(H,36,37)
• InChIKey: FERFQTCZKSMULL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate (CID 138523174) is tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4(C)C)cc2n1-c1ccnc(C(C)(C)C)c1.

What is the InChIKey of tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

The InChIKey is FERFQTCZKSMULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-21(2)39-30(41)25-20-36-29(19-27(25)40(39)24-13-15-35-28(18-24)32(3,4)5)37-23-11-12-26-22(17-23)14-16-38(34(26,9)10)31(42)43-33(6,7)8/h11-13,15,17-21H,14,16H2,1-10H3,(H,36,37).

What are the key properties of tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate?

tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 584.77 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 138523174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).