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

C16H21NO2 — CID 141386502

IUPAC(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
SMILESOc1cccc2c1C[C@H]1NCC[C@@]23C[C@H](O)CC[C@@H]13
InChIInChI=1S/C16H21NO2/c18-10-4-5-13-14-8-11-12(2-1-3-15(11)19)16(13,9-10)6-7-17-14/h1-3,10,13-14,17-19H,4-9H2/t10-,13+,14-,16-/m1/s1
InChIKeyLVNVAHQKJWHAIN-FDKDBAQKSA-N
MW259.35 g/mol
LogP1.71
Rot. Bonds

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

(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol (PubChem CID 141386502) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol.

Molecular Properties

Compound Name(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
PubChem CID141386502
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
SMILESOc1cccc2c1C[C@H]1NCC[C@@]23C[C@H](O)CC[C@@H]13
InChIInChI=1S/C16H21NO2/c18-10-4-5-13-14-8-11-12(2-1-3-15(11)19)16(13,9-10)6-7-17-14/h1-3,10,13-14,17-19H,4-9H2/t10-,13+,14-,16-/m1/s1
InChIKeyLVNVAHQKJWHAIN-FDKDBAQKSA-N
XLogP1.71
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate
CID 141061955
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
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,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
CID 174694724
(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 67456029
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
CID 69338364
(4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-9-ol
CID 14879705
N-[(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]formamide
CID 91421945

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol?
The IUPAC name of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol (CID 141386502) is (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol.
What is the SMILES notation for (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol?
The canonical SMILES for (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol is Oc1cccc2c1C[C@H]1NCC[C@@]23C[C@H](O)CC[C@@H]13.
What is the InChIKey of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol?
The InChIKey is LVNVAHQKJWHAIN-FDKDBAQKSA-N. The full InChI is InChI=1S/C16H21NO2/c18-10-4-5-13-14-8-11-12(2-1-3-15(11)19)16(13,9-10)6-7-17-14/h1-3,10,13-14,17-19H,4-9H2/t10-,13+,14-,16-/m1/s1.
What are the key properties of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol?
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol has a molecular weight of 259.35 g/mol, XLogP of 1.71, 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)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol is sourced from PubChem (CID 141386502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).