(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol

C25H29NO4 — CID 163066508

IUPAC(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
SMILESCOc1ccc(-c2c(O)cc(O)c3c2C[C@@H](C)N(C)[C@@H]3C)c2cc(C)cc(OC)c12
InChIInChI=1S/C25H29NO4/c1-13-9-17-16(7-8-21(29-5)25(17)22(10-13)30-6)24-18-11-14(2)26(4)15(3)23(18)19(27)12-20(24)28/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyXPNIPHCKKGOJOU-HUUCEWRRSA-N
MW407.51 g/mol
LogP5.18
Rot. Bonds3

About (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol

(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol (PubChem CID 163066508) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol.

Molecular Properties

Compound Name(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
PubChem CID163066508
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol
SMILESCOc1ccc(-c2c(O)cc(O)c3c2C[C@@H](C)N(C)[C@@H]3C)c2cc(C)cc(OC)c12
InChIInChI=1S/C25H29NO4/c1-13-9-17-16(7-8-21(29-5)25(17)22(10-13)30-6)24-18-11-14(2)26(4)15(3)23(18)19(27)12-20(24)28/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1
InChIKeyXPNIPHCKKGOJOU-HUUCEWRRSA-N
XLogP5.18
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol?
The IUPAC name of (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol (CID 163066508) is (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol.
What is the SMILES notation for (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol?
The canonical SMILES for (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol is COc1ccc(-c2c(O)cc(O)c3c2C[C@@H](C)N(C)[C@@H]3C)c2cc(C)cc(OC)c12.
What is the InChIKey of (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol?
The InChIKey is XPNIPHCKKGOJOU-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-21(29-5)25(17)22(10-13)30-6)24-18-11-14(2)26(4)15(3)23(18)19(27)12-20(24)28/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol?
(1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol has a molecular weight of 407.51 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol is sourced from PubChem (CID 163066508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).