1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C29H31N7O2 — CID 139482630

About 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482630) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139482630
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc2c(n1)C(C)(O)CCC2
• InChI: InChI=1S/C29H31N7O2/c1-3-13-35-26(37)21-16-31-27(32-20-7-8-22-19(14-20)15-30-17-29(22)11-12-29)34-25(21)36(35)23-9-6-18-5-4-10-28(2,38)24(18)33-23/h3,6-9,14,16,30,38H,1,4-5,10-13,15,17H2,2H3,(H,31,32,34)
• InChIKey: BUEHUFCTSLEHOZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 139482630) is 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC43CC3)nc2n1-c1ccc2c(n1)C(C)(O)CCC2.

What is the InChIKey of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BUEHUFCTSLEHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-3-13-35-26(37)21-16-31-27(32-20-7-8-22-19(14-20)15-30-17-29(22)11-12-29)34-25(21)36(35)23-9-6-18-5-4-10-28(2,38)24(18)33-23/h3,6-9,14,16,30,38H,1,4-5,10-13,15,17H2,2H3,(H,31,32,34).

What are the key properties of 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 509.61 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enyl-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).