1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline

C29H35FN2O3S — CID 58246201

IUPAC1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCCS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)N(C1=NC=CC1)CC2
InChIInChI=1S/C29H35FN2O3S/c1-2-19-36(33,34)20-5-18-35-25-12-7-22-13-17-32(27-6-3-16-31-27)28(26(22)21-25)29(14-4-15-29)23-8-10-24(30)11-9-23/h3,7-12,16,21,28H,2,4-6,13-15,17-20H2,1H3
InChIKeyLNWDDKIRUKXQBU-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.76
Rot. Bonds9

About 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline

1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 58246201) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID58246201
Molecular FormulaC29H35FN2O3S
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC Name1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCCS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)N(C1=NC=CC1)CC2
InChIInChI=1S/C29H35FN2O3S/c1-2-19-36(33,34)20-5-18-35-25-12-7-22-13-17-32(27-6-3-16-31-27)28(26(22)21-25)29(14-4-15-29)23-8-10-24(30)11-9-23/h3,7-12,16,21,28H,2,4-6,13-15,17-20H2,1H3
InChIKeyLNWDDKIRUKXQBU-UHFFFAOYSA-N
XLogP5.76
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline (CID 58246201) is 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline is CCCS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccc(F)cc3)CCC1)N(C1=NC=CC1)CC2.
What is the InChIKey of 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LNWDDKIRUKXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c1-2-19-36(33,34)20-5-18-35-25-12-7-22-13-17-32(27-6-3-16-31-27)28(26(22)21-25)29(14-4-15-29)23-8-10-24(30)11-9-23/h3,7-12,16,21,28H,2,4-6,13-15,17-20H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline?
1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 510.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)cyclobutyl]-7-(3-propylsulfonylpropoxy)-2-(3H-pyrrol-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 58246201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).