[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone

C44H49NO3 — CID 4104462

About [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone

[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone (PubChem CID 4104462) has the molecular formula C44H49NO3 and a molecular weight of 639.88 g/mol. Its IUPAC name is [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
• PubChem CID: 4104462
• Molecular Formula: C44H49NO3
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.37
• IUPAC Name: [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN2CCc3ccccc3C2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C44H49NO3/c1-31-11-10-24-43(2)41(22-25-44(43,48)30-45-26-23-33-12-6-7-15-35(33)29-45)38-21-19-32(27-36(46)20-18-31)28-40(38)42(47)39-17-9-8-16-37(39)34-13-4-3-5-14-34/h3-9,11-17,19,21,28,36,41,46,48H,10,18,20,22-27,29-30H2,1-2H3
• InChIKey: CWITYHGUMCAIPW-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

The IUPAC name of [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone (CID 4104462) is [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone.

What is the SMILES notation for [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

The canonical SMILES for [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone is CC1=CCCC2(C)C(CCC2(O)CN2CCc3ccccc3C2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)CC(O)CC1.

What is the InChIKey of [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

The InChIKey is CWITYHGUMCAIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NO3/c1-31-11-10-24-43(2)41(22-25-44(43,48)30-45-26-23-33-12-6-7-15-35(33)29-45)38-21-19-32(27-36(46)20-18-31)28-40(38)42(47)39-17-9-8-16-37(39)34-13-4-3-5-14-34/h3-9,11-17,19,21,28,36,41,46,48H,10,18,20,22-27,29-30H2,1-2H3.

What are the key properties of [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone?

[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone has a molecular weight of 639.88 g/mol, XLogP of 8.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 4104462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).