9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol

C18H19NO3 — CID 123276784

IUPAC9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol
SMILESCOC1=CC=C2C(C)N(C)C3CC24c2c3ccc(O)c2OC14
InChIInChI=1S/C18H19NO3/c1-9-11-5-7-14(21-3)17-18(11)8-12(19(9)2)10-4-6-13(20)16(22-17)15(10)18/h4-7,9,12,17,20H,8H2,1-3H3
InChIKeyVKTPMCPOMPCGMQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.64
Rot. Bonds1

About 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol

9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol (PubChem CID 123276784) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol.

Molecular Properties

Compound Name9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol
PubChem CID123276784
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol
SMILESCOC1=CC=C2C(C)N(C)C3CC24c2c3ccc(O)c2OC14
InChIInChI=1S/C18H19NO3/c1-9-11-5-7-14(21-3)17-18(11)8-12(19(9)2)10-4-6-13(20)16(22-17)15(10)18/h4-7,9,12,17,20H,8H2,1-3H3
InChIKeyVKTPMCPOMPCGMQ-UHFFFAOYSA-N
XLogP2.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol with MolForge

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Related Compounds

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3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
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(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol
CID 163871090
(3S,4R,7aR,12bS)-3-(cyclobutylmethyl)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol bromide
CID 56958293
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
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[(4R,7aR,12bS)-9-hydroxy-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-phenylmethanone;(4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 160822915
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CID 130206816
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
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4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-6,13-diol
CID 123653288

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol?
The IUPAC name of 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol (CID 123276784) is 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol.
What is the SMILES notation for 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol?
The canonical SMILES for 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol is COC1=CC=C2C(C)N(C)C3CC24c2c3ccc(O)c2OC14.
What is the InChIKey of 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol?
The InChIKey is VKTPMCPOMPCGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-9-11-5-7-14(21-3)17-18(11)8-12(19(9)2)10-4-6-13(20)16(22-17)15(10)18/h4-7,9,12,17,20H,8H2,1-3H3.
What are the key properties of 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol?
9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol has a molecular weight of 297.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol is sourced from PubChem (CID 123276784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).