(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

C36H36N2O5 — CID 139479947

IUPAC(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
SMILESCOc1ccc2c(c1)CCN(C=O)[C@@H]2Cc1ccc(Oc2ccc(C[C@@H]3c4ccc(OC)cc4CCN3C=O)cc2)cc1
InChIInChI=1S/C36H36N2O5/c1-41-31-11-13-33-27(21-31)15-17-37(23-39)35(33)19-25-3-7-29(8-4-25)43-30-9-5-26(6-10-30)20-36-34-14-12-32(42-2)22-28(34)16-18-38(36)24-40/h3-14,21-24,35-36H,15-20H2,1-2H3/t35-,36-/m1/s1
InChIKeyKPLUNXBPFPVVCP-LQFQNGICSA-N
MW576.69 g/mol
LogP6.09
Rot. Bonds10

About (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

(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 (PubChem CID 139479947) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139479947
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name(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
SMILESCOc1ccc2c(c1)CCN(C=O)[C@@H]2Cc1ccc(Oc2ccc(C[C@@H]3c4ccc(OC)cc4CCN3C=O)cc2)cc1
InChIInChI=1S/C36H36N2O5/c1-41-31-11-13-33-27(21-31)15-17-37(23-39)35(33)19-25-3-7-29(8-4-25)43-30-9-5-26(6-10-30)20-36-34-14-12-32(42-2)22-28(34)16-18-38(36)24-40/h3-14,21-24,35-36H,15-20H2,1-2H3/t35-,36-/m1/s1
InChIKeyKPLUNXBPFPVVCP-LQFQNGICSA-N
XLogP6.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
4-[(2-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 23440916
6-methoxy-2-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 22960586
3-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 123548294
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
CID 70805538
[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
CID 118001161
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropanoic acid
CID 116995688
3-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropan-1-amine
CID 116995657
1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957041
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CCN(C=O)[C@@H]2Cc1ccc(Oc2ccc(C[C@@H]3c4ccc(OC)cc4CCN3C=O)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is KPLUNXBPFPVVCP-LQFQNGICSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-41-31-11-13-33-27(21-31)15-17-37(23-39)35(33)19-25-3-7-29(8-4-25)43-30-9-5-26(6-10-30)20-36-34-14-12-32(42-2)22-28(34)16-18-38(36)24-40/h3-14,21-24,35-36H,15-20H2,1-2H3/t35-,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.69 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139479947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).