(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol

C16H19NO3 — CID 11208052

IUPAC(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
SMILESCOc1cc2c(cc1O)CN1CC[C@@]23C=C[C@H](O)C[C@H]13
InChIInChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15-,16-/m0/s1
InChIKeyTZTBAJFJEZRQCV-UVBJJODRSA-N
MW273.33 g/mol
LogP1.55
Rot. Bonds1

About (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol

(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol (PubChem CID 11208052) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol.

Molecular Properties

Compound Name(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
PubChem CID11208052
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
SMILESCOc1cc2c(cc1O)CN1CC[C@@]23C=C[C@H](O)C[C@H]13
InChIInChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15-,16-/m0/s1
InChIKeyTZTBAJFJEZRQCV-UVBJJODRSA-N
XLogP1.55
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol with MolForge

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Related Compounds

(1S,10R)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one
CID 122391296
(1R,13S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
CID 101147065
(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol
CID 163144448
(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
CID 58999545
(1R,10R,12R)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene
CID 162892215
(3aR,6R,7aS)-3a-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591966
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(3aR,6S,7aS)-3a-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592026
(3aR,6R,7aS)-3a-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176591968
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
CID 89221080
(3aR,6S,7aS)-3a-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-3,6,7,7a-tetrahydro-2H-indol-6-ol
CID 176592116

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol?
The IUPAC name of (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol (CID 11208052) is (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol.
What is the SMILES notation for (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol?
The canonical SMILES for (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol is COc1cc2c(cc1O)CN1CC[C@@]23C=C[C@H](O)C[C@H]13.
What is the InChIKey of (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol?
The InChIKey is TZTBAJFJEZRQCV-UVBJJODRSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15-,16-/m0/s1.
What are the key properties of (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol?
(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol has a molecular weight of 273.33 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol is sourced from PubChem (CID 11208052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).