(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline

C26H31NO4 — CID 10093654

IUPAC(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C
InChIInChI=1S/C26H31NO4/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/h8-11,13,15-16,27H,12H2,1-7H3/t15-,16-/m0/s1
InChIKeyDVVAMMKTYAWPGW-HOTGVXAUSA-N
MW421.54 g/mol
LogP5.44
Rot. Bonds5

About (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline

(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10093654) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID10093654
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C
InChIInChI=1S/C26H31NO4/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/h8-11,13,15-16,27H,12H2,1-7H3/t15-,16-/m0/s1
InChIKeyDVVAMMKTYAWPGW-HOTGVXAUSA-N
XLogP5.44
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline (CID 10093654) is (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline is COc1cc(OC)c2c(c1-c1ccc(OC)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C.
What is the InChIKey of (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DVVAMMKTYAWPGW-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H31NO4/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/h8-11,13,15-16,27H,12H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline?
(1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 421.54 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10093654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).