4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol

C25H29NO4 — CID 10364043

IUPAC4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol
SMILESCOc1cc(OC)c2c(c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C
InChIInChI=1S/C25H29NO4/c1-13-9-17-16(7-8-19(27)25(17)20(10-13)28-4)24-18-11-14(2)26-15(3)23(18)21(29-5)12-22(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1
InChIKeyNEXWIAAPMUHYEP-GJZGRUSLSA-N
MW407.51 g/mol
LogP5.14
Rot. Bonds4

About 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol

4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol (PubChem CID 10364043) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol.

Molecular Properties

Compound Name4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol
PubChem CID10364043
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol
SMILESCOc1cc(OC)c2c(c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C
InChIInChI=1S/C25H29NO4/c1-13-9-17-16(7-8-19(27)25(17)20(10-13)28-4)24-18-11-14(2)26-15(3)23(18)21(29-5)12-22(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1
InChIKeyNEXWIAAPMUHYEP-GJZGRUSLSA-N
XLogP5.14
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol?
The IUPAC name of 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol (CID 10364043) is 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol.
What is the SMILES notation for 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol?
The canonical SMILES for 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol is COc1cc(OC)c2c(c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@H](C)N[C@H]2C.
What is the InChIKey of 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol?
The InChIKey is NEXWIAAPMUHYEP-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-19(27)25(17)20(10-13)28-4)24-18-11-14(2)26-15(3)23(18)21(29-5)12-22(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol?
4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol has a molecular weight of 407.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-6,8-dimethoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-1-ol is sourced from PubChem (CID 10364043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).