(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline

C26H29NO4 — CID 10002166

IUPAC(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
SMILESCOc1cc(OC)c(-c2ccc(OC)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@@H](C)C2
InChIInChI=1S/C26H29NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1
InChIKeyMIMNIDIHOQDTFD-HNNXBMFYSA-N
MW419.52 g/mol
LogP5.60
Rot. Bonds5

About (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline

(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline (PubChem CID 10002166) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
PubChem CID10002166
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline
SMILESCOc1cc(OC)c(-c2ccc(OC)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@@H](C)C2
InChIInChI=1S/C26H29NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1
InChIKeyMIMNIDIHOQDTFD-HNNXBMFYSA-N
XLogP5.60
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline?
The IUPAC name of (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline (CID 10002166) is (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline?
The canonical SMILES for (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline is COc1cc(OC)c(-c2ccc(OC)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@@H](C)C2.
What is the InChIKey of (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline?
The InChIKey is MIMNIDIHOQDTFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1.
What are the key properties of (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline?
(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline has a molecular weight of 419.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 10002166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).