(+)-Boldine

C19H21NO4 — CID 10154

IUPAC(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
SMILESCN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
InChIInChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyLZJRNLRASBVRRX-ZDUSSCGKSA-N
MW327.40 g/mol
LogP2.70
Rot. Bonds2

About (+)-Boldine

(+)-Boldine (PubChem CID 10154) has the molecular formula C19H21NO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol.

Molecular Properties

Compound Name(+)-Boldine
PubChem CID10154
Molecular FormulaC19H21NO4
Molecular Weight327.40 g/mol
Exact Mass327.15
IUPAC Name(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
SMILESCN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
InChIInChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyLZJRNLRASBVRRX-ZDUSSCGKSA-N
XLogP2.70
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity461

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (+)-Boldine?
The IUPAC name of (+)-Boldine (CID 10154) is (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol.
What is the SMILES notation for (+)-Boldine?
The canonical SMILES for (+)-Boldine is CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O.
What is the InChIKey of (+)-Boldine?
The InChIKey is LZJRNLRASBVRRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of (+)-Boldine?
(+)-Boldine has a molecular weight of 327.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (+)-Boldine is sourced from PubChem (CID 10154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).