[3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane

C32H40N5OP — CID 126598359

About [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane

[3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane (PubChem CID 126598359) has the molecular formula C32H40N5OP and a molecular weight of 541.68 g/mol. Its IUPAC name is [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane.

Molecular Properties

• Compound Name: [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane
• PubChem CID: 126598359
• Molecular Formula: C32H40N5OP
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.30
• IUPAC Name: [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane
• SMILES: CC1(C)CCCc2c1nn(P)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1
• InChI: InChI=1S/C32H40N5OP/c1-31(2)16-10-14-23-28(36(34-29(23)31)25-15-7-8-18-38-25)26-21-12-6-5-11-20(21)19-24(33-26)27-22-13-9-17-32(3,4)30(22)35-37(27)39/h5-6,11-12,19,25H,7-10,13-18,39H2,1-4H3
• InChIKey: GHRRVDYGSQCFRH-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?

The IUPAC name of [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane (CID 126598359) is [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane.

What is the SMILES notation for [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?

The canonical SMILES for [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane is CC1(C)CCCc2c1nn(P)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1.

What is the InChIKey of [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?

The InChIKey is GHRRVDYGSQCFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N5OP/c1-31(2)16-10-14-23-28(36(34-29(23)31)25-15-7-8-18-38-25)26-21-12-6-5-11-20(21)19-24(33-26)27-22-13-9-17-32(3,4)30(22)35-37(27)39/h5-6,11-12,19,25H,7-10,13-18,39H2,1-4H3.

What are the key properties of [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane?

[3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane has a molecular weight of 541.68 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinolin-3-yl]-7,7-dimethyl-5,6-dihydro-4H-indazol-2-yl]phosphane is sourced from PubChem (CID 126598359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).