(9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

C19H21NO4 — CID 163195216

IUPAC(9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol
SMILESCOc1cc2c(cc1O)C[C@@H]1CCN(C)c3cc(O)c(OC)c-2c31
InChIInChI=1S/C19H21NO4/c1-20-5-4-10-6-11-7-14(21)16(23-2)8-12(11)18-17(10)13(20)9-15(22)19(18)24-3/h7-10,21-22H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyNOOBBKVZCWLNOB-JTQLQIEISA-N
MW327.38 g/mol
LogP3.26
Rot. Bonds2

About (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol

(9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol (PubChem CID 163195216) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol.

Molecular Properties

Compound Name(9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol
PubChem CID163195216
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol
SMILESCOc1cc2c(cc1O)C[C@@H]1CCN(C)c3cc(O)c(OC)c-2c31
InChIInChI=1S/C19H21NO4/c1-20-5-4-10-6-11-7-14(21)16(23-2)8-12(11)18-17(10)13(20)9-15(22)19(18)24-3/h7-10,21-22H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyNOOBBKVZCWLNOB-JTQLQIEISA-N
XLogP3.26
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol?
The IUPAC name of (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol (CID 163195216) is (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol.
What is the SMILES notation for (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol?
The canonical SMILES for (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol is COc1cc2c(cc1O)C[C@@H]1CCN(C)c3cc(O)c(OC)c-2c31.
What is the InChIKey of (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol?
The InChIKey is NOOBBKVZCWLNOB-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21NO4/c1-20-5-4-10-6-11-7-14(21)16(23-2)8-12(11)18-17(10)13(20)9-15(22)19(18)24-3/h7-10,21-22H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol?
(9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol has a molecular weight of 327.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4,16-dimethoxy-12-methyl-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol is sourced from PubChem (CID 163195216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).