6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid

C24H29NO5 — CID 16681999

IUPAC6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid
SMILESCOc1cc2c(cc1OC)C(C)=NC1(CCCCC1)C2.O=C(O)c1ccccc1O
InChIInChI=1S/C17H23NO2.C7H6O3/c1-12-14-10-16(20-3)15(19-2)9-13(14)11-17(18-12)7-5-4-6-8-17;8-6-4-2-1-3-5(6)7(9)10/h9-10H,4-8,11H2,1-3H3;1-4,8H,(H,9,10)
InChIKeySKJUEXTXALPWNG-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.86
Rot. Bonds3

About 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid

6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid (PubChem CID 16681999) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid
PubChem CID16681999
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid
SMILESCOc1cc2c(cc1OC)C(C)=NC1(CCCCC1)C2.O=C(O)c1ccccc1O
InChIInChI=1S/C17H23NO2.C7H6O3/c1-12-14-10-16(20-3)15(19-2)9-13(14)11-17(18-12)7-5-4-6-8-17;8-6-4-2-1-3-5(6)7(9)10/h9-10H,4-8,11H2,1-3H3;1-4,8H,(H,9,10)
InChIKeySKJUEXTXALPWNG-UHFFFAOYSA-N
XLogP4.86
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid?
The IUPAC name of 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid (CID 16681999) is 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid.
What is the SMILES notation for 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid?
The canonical SMILES for 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid is COc1cc2c(cc1OC)C(C)=NC1(CCCCC1)C2.O=C(O)c1ccccc1O.
What is the InChIKey of 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid?
The InChIKey is SKJUEXTXALPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C7H6O3/c1-12-14-10-16(20-3)15(19-2)9-13(14)11-17(18-12)7-5-4-6-8-17;8-6-4-2-1-3-5(6)7(9)10/h9-10H,4-8,11H2,1-3H3;1-4,8H,(H,9,10).
What are the key properties of 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid?
6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-methylspiro[4H-isoquinoline-3,1'-cyclohexane];2-hydroxybenzoic acid is sourced from PubChem (CID 16681999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).