(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

C31H32N2O5 — CID 10505927

IUPAC(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cccc2c(-c3ccc4c(c3OCc3ccc([N+](=O)[O-])cc3)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C31H32N2O5/c1-18-15-27(37-5)30-24(7-6-8-26(30)36-4)28(18)25-14-11-22-16-19(2)32-20(3)29(22)31(25)38-17-21-9-12-23(13-10-21)33(34)35/h6-15,19-20,32H,16-17H2,1-5H3/t19-,20-/m1/s1
InChIKeyXFNODTTZVPTIHU-WOJBJXKFSA-N
MW512.61 g/mol
LogP6.91
Rot. Bonds7

About (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10505927) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID10505927
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cccc2c(-c3ccc4c(c3OCc3ccc([N+](=O)[O-])cc3)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C31H32N2O5/c1-18-15-27(37-5)30-24(7-6-8-26(30)36-4)28(18)25-14-11-22-16-19(2)32-20(3)29(22)31(25)38-17-21-9-12-23(13-10-21)33(34)35/h6-15,19-20,32H,16-17H2,1-5H3/t19-,20-/m1/s1
InChIKeyXFNODTTZVPTIHU-WOJBJXKFSA-N
XLogP6.91
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (CID 10505927) is (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is COc1cccc2c(-c3ccc4c(c3OCc3ccc([N+](=O)[O-])cc3)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12.
What is the InChIKey of (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XFNODTTZVPTIHU-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-18-15-27(37-5)30-24(7-6-8-26(30)36-4)28(18)25-14-11-22-16-19(2)32-20(3)29(22)31(25)38-17-21-9-12-23(13-10-21)33(34)35/h6-15,19-20,32H,16-17H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 512.61 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10505927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).