6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C29H40N2O3 — CID 23440849

IUPAC6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(C1CCOCC1)C2Cc1ccc(OC(C)C2CCCCN2)cc1
InChIInChI=1S/C29H40N2O3/c1-21(28-5-3-4-15-30-28)34-25-8-6-22(7-9-25)19-29-27-11-10-26(32-2)20-23(27)12-16-31(29)24-13-17-33-18-14-24/h6-11,20-21,24,28-30H,3-5,12-19H2,1-2H3
InChIKeyHVDYNILKGTWFFI-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.93
Rot. Bonds7

About 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440849) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID23440849
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(C1CCOCC1)C2Cc1ccc(OC(C)C2CCCCN2)cc1
InChIInChI=1S/C29H40N2O3/c1-21(28-5-3-4-15-30-28)34-25-8-6-22(7-9-25)19-29-27-11-10-26(32-2)20-23(27)12-16-31(29)24-13-17-33-18-14-24/h6-11,20-21,24,28-30H,3-5,12-19H2,1-2H3
InChIKeyHVDYNILKGTWFFI-UHFFFAOYSA-N
XLogP4.93
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-(4-fluorophenyl)-6-methoxy-1-[[3-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440862
4-[(2-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 23440916
6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 23440911
2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440902
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
(1R)-1-[[4-[4-[[(1R)-2-formyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139479947
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
6-methoxy-2-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 22960586
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
N-[[4-[1-(azepan-2-yl)ethoxy]phenyl]methyl]-6-methoxy-2-(4-methoxyphenyl)-N-methyl-2,3-dihydro-1H-inden-4-amine
CID 23087073
N-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]propan-2-amine
CID 116995663
2-[1-[4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 117051326

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 23440849) is 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(C1CCOCC1)C2Cc1ccc(OC(C)C2CCCCN2)cc1.
What is the InChIKey of 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HVDYNILKGTWFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-21(28-5-3-4-15-30-28)34-25-8-6-22(7-9-25)19-29-27-11-10-26(32-2)20-23(27)12-16-31(29)24-13-17-33-18-14-24/h6-11,20-21,24,28-30H,3-5,12-19H2,1-2H3.
What are the key properties of 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 464.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(oxan-4-yl)-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).