(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C33H48F3N3 — CID 170728303

IUPAC(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESC=C/C(=C\C=C(/CCC)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F)CCC(CC)(CCC)CCC
InChIInChI=1S/C33H48F3N3/c1-7-12-26(14-13-25(10-4)17-20-32(11-5,18-8-2)19-9-3)31-27-15-16-30-29(22-37-38-30)28(27)21-24(6)39(31)23-33(34,35)36/h10,13-16,22,24,31H,4,7-9,11-12,17-21,23H2,1-3,5-6H3,(H,37,38)/b25-13+,26-14+/t24-,31?/m1/s1
InChIKeyQVOMIRACDJLBRT-ZGICJDNYSA-N
MW543.76 g/mol
LogP10.03
Rot. Bonds14

About (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 170728303) has the molecular formula C33H48F3N3 and a molecular weight of 543.76 g/mol. Its IUPAC name is (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID170728303
Molecular FormulaC33H48F3N3
Molecular Weight543.76 g/mol
Exact Mass543.38
IUPAC Name(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESC=C/C(=C\C=C(/CCC)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F)CCC(CC)(CCC)CCC
InChIInChI=1S/C33H48F3N3/c1-7-12-26(14-13-25(10-4)17-20-32(11-5,18-8-2)19-9-3)31-27-15-16-30-29(22-37-38-30)28(27)21-24(6)39(31)23-33(34,35)36/h10,13-16,22,24,31H,4,7-9,11-12,17-21,23H2,1-3,5-6H3,(H,37,38)/b25-13+,26-14+/t24-,31?/m1/s1
InChIKeyQVOMIRACDJLBRT-ZGICJDNYSA-N
XLogP10.03
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 170728303) is (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is C=C/C(=C\C=C(/CCC)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F)CCC(CC)(CCC)CCC.
What is the InChIKey of (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is QVOMIRACDJLBRT-ZGICJDNYSA-N. The full InChI is InChI=1S/C33H48F3N3/c1-7-12-26(14-13-25(10-4)17-20-32(11-5,18-8-2)19-9-3)31-27-15-16-30-29(22-37-38-30)28(27)21-24(6)39(31)23-33(34,35)36/h10,13-16,22,24,31H,4,7-9,11-12,17-21,23H2,1-3,5-6H3,(H,37,38)/b25-13+,26-14+/t24-,31?/m1/s1.
What are the key properties of (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 543.76 g/mol, XLogP of 10.03, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-[(4E,6Z)-7-ethenyl-10-ethyl-10-propyltrideca-4,6-dien-4-yl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 170728303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).