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

C26H31NO4 — CID 44570647

IUPAC(3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(OC)c1)C(C)N(c1ccc(OC)c3c(OC)cc(C)cc13)[C@@H](C)C2
InChIInChI=1S/C26H31NO4/c1-15-10-20-21(8-9-22(29-5)26(20)23(11-15)30-6)27-16(2)12-18-13-19(28-4)14-24(31-7)25(18)17(27)3/h8-11,13-14,16-17H,12H2,1-7H3/t16-,17?/m0/s1
InChIKeyQRORZUAXTXEKKG-BHWOMJMDSA-N
MW421.54 g/mol
LogP5.69
Rot. Bonds5

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

(3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 44570647) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID44570647
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(OC)c1)C(C)N(c1ccc(OC)c3c(OC)cc(C)cc13)[C@@H](C)C2
InChIInChI=1S/C26H31NO4/c1-15-10-20-21(8-9-22(29-5)26(20)23(11-15)30-6)27-16(2)12-18-13-19(28-4)14-24(31-7)25(18)17(27)3/h8-11,13-14,16-17H,12H2,1-7H3/t16-,17?/m0/s1
InChIKeyQRORZUAXTXEKKG-BHWOMJMDSA-N
XLogP5.69
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 ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline (CID 44570647) is (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(c(OC)c1)C(C)N(c1ccc(OC)c3c(OC)cc(C)cc13)[C@@H](C)C2.
What is the InChIKey of (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QRORZUAXTXEKKG-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H31NO4/c1-15-10-20-21(8-9-22(29-5)26(20)23(11-15)30-6)27-16(2)12-18-13-19(28-4)14-24(31-7)25(18)17(27)3/h8-11,13-14,16-17H,12H2,1-7H3/t16-,17?/m0/s1.
What are the key properties of (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
(3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 421.54 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 44570647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).