2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C29H33FN2O2 — CID 12070125

IUPAC2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCC2CCCN2)cc1
InChIInChI=1S/C29H33FN2O2/c1-33-27-12-13-28-22(20-27)14-17-32(25-8-6-23(30)7-9-25)29(28)19-21-4-10-26(11-5-21)34-18-15-24-3-2-16-31-24/h4-13,20,24,29,31H,2-3,14-19H2,1H3
InChIKeyRSWQHPBGJRKLIK-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.70
Rot. Bonds8

About 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 12070125) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID12070125
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCC2CCCN2)cc1
InChIInChI=1S/C29H33FN2O2/c1-33-27-12-13-28-22(20-27)14-17-32(25-8-6-23(30)7-9-25)29(28)19-21-4-10-26(11-5-21)34-18-15-24-3-2-16-31-24/h4-13,20,24,29,31H,2-3,14-19H2,1H3
InChIKeyRSWQHPBGJRKLIK-UHFFFAOYSA-N
XLogP5.70
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 12070125) is 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCC2CCCN2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RSWQHPBGJRKLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-33-27-12-13-28-22(20-27)14-17-32(25-8-6-23(30)7-9-25)29(28)19-21-4-10-26(11-5-21)34-18-15-24-3-2-16-31-24/h4-13,20,24,29,31H,2-3,14-19H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 460.59 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-methoxy-1-[[4-(2-pyrrolidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 12070125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).