(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline

C26H31NO4 — CID 163058609

IUPAC(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cccc13)C[C@H](C)N(C)[C@@H]2C
InChIInChI=1S/C26H31NO4/c1-15-13-19-24(16(2)27(15)3)22(30-6)14-23(31-7)25(19)18-11-12-21(29-5)26-17(18)9-8-10-20(26)28-4/h8-12,14-16H,13H2,1-7H3/t15-,16+/m0/s1
InChIKeyJTWIKSOWCMKKAL-JKSUJKDBSA-N
MW421.54 g/mol
LogP5.48
Rot. Bonds5

About (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline

(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 163058609) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID163058609
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cccc13)C[C@H](C)N(C)[C@@H]2C
InChIInChI=1S/C26H31NO4/c1-15-13-19-24(16(2)27(15)3)22(30-6)14-23(31-7)25(19)18-11-12-21(29-5)26-17(18)9-8-10-20(26)28-4/h8-12,14-16H,13H2,1-7H3/t15-,16+/m0/s1
InChIKeyJTWIKSOWCMKKAL-JKSUJKDBSA-N
XLogP5.48
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline (CID 163058609) is (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline is COc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cccc13)C[C@H](C)N(C)[C@@H]2C.
What is the InChIKey of (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JTWIKSOWCMKKAL-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H31NO4/c1-15-13-19-24(16(2)27(15)3)22(30-6)14-23(31-7)25(19)18-11-12-21(29-5)26-17(18)9-8-10-20(26)28-4/h8-12,14-16H,13H2,1-7H3/t15-,16+/m0/s1.
What are the key properties of (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline?
(1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 421.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5-(4,5-dimethoxynaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163058609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).