(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol

C17H21NO2 — CID 154353753

IUPAC(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol
SMILESCc1cc(O)cc2c1C[C@H]1NCC[C@@]23C[C@@H](O)C=C[C@@H]13
InChIInChI=1S/C17H21NO2/c1-10-6-12(20)7-15-13(10)8-16-14-3-2-11(19)9-17(14,15)4-5-18-16/h2-3,6-7,11,14,16,18-20H,4-5,8-9H2,1H3/t11-,14-,16+,17-/m0/s1
InChIKeyLTUAKPNHIOXWID-WPUCRFQZSA-N
MW271.36 g/mol
LogP1.79
Rot. Bonds

About (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol

(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol (PubChem CID 154353753) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol.

Molecular Properties

Compound Name(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol
PubChem CID154353753
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol
SMILESCc1cc(O)cc2c1C[C@H]1NCC[C@@]23C[C@@H](O)C=C[C@@H]13
InChIInChI=1S/C17H21NO2/c1-10-6-12(20)7-15-13(10)8-16-14-3-2-11(19)9-17(14,15)4-5-18-16/h2-3,6-7,11,14,16,18-20H,4-5,8-9H2,1H3/t11-,14-,16+,17-/m0/s1
InChIKeyLTUAKPNHIOXWID-WPUCRFQZSA-N
XLogP1.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol with MolForge

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Related Compounds

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-ol
CID 67605072
(1S,9S,10S)-6-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 155059231
N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide
CID 139904527
(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90259001
(1R,13S)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679265
(1R,9R)-4-methoxy-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 121267197
(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol
CID 90421820
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
CID 141386502
(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87216157
(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 90870697
(1S,9R,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 124562991
3',7-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-5-ol
CID 146217543

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol?
The IUPAC name of (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol (CID 154353753) is (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol.
What is the SMILES notation for (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol?
The canonical SMILES for (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol is Cc1cc(O)cc2c1C[C@H]1NCC[C@@]23C[C@@H](O)C=C[C@@H]13.
What is the InChIKey of (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol?
The InChIKey is LTUAKPNHIOXWID-WPUCRFQZSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10-6-12(20)7-15-13(10)8-16-14-3-2-11(19)9-17(14,15)4-5-18-16/h2-3,6-7,11,14,16,18-20H,4-5,8-9H2,1H3/t11-,14-,16+,17-/m0/s1.
What are the key properties of (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol?
(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol has a molecular weight of 271.36 g/mol, XLogP of 1.79, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol is sourced from PubChem (CID 154353753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).