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

C17H24N2O — CID 90870697

IUPAC(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
SMILESCN[C@H]1CC[C@H]2[C@H]3Cc4c(O)cccc4[C@@]2(CCN3)C1
InChIInChI=1S/C17H24N2O/c1-18-11-5-6-14-15-9-12-13(3-2-4-16(12)20)17(14,10-11)7-8-19-15/h2-4,11,14-15,18-20H,5-10H2,1H3/t11-,14-,15+,17+/m0/s1
InChIKeyIILBYCBZUHJWKP-ZYIUAKIQSA-N
MW272.39 g/mol
LogP1.94
Rot. Bonds1

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

(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol (PubChem CID 90870697) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol.

Molecular Properties

Compound Name(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
PubChem CID90870697
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
SMILESCN[C@H]1CC[C@H]2[C@H]3Cc4c(O)cccc4[C@@]2(CCN3)C1
InChIInChI=1S/C17H24N2O/c1-18-11-5-6-14-15-9-12-13(3-2-4-16(12)20)17(14,10-11)7-8-19-15/h2-4,11,14-15,18-20H,5-10H2,1H3/t11-,14-,15+,17+/m0/s1
InChIKeyIILBYCBZUHJWKP-ZYIUAKIQSA-N
XLogP1.94
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
N-[(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-yl]formamide
CID 91421945
(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
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 67456029
(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
CID 69338364
(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
CID 174694724
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
CID 159280136
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
3-(9-methyl-2-azabicyclo[3.3.1]nonan-5-yl)phenol
CID 22015306

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol?
The IUPAC name of (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) is (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol.
What is the SMILES notation for (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol?
The canonical SMILES for (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol is CN[C@H]1CC[C@H]2[C@H]3Cc4c(O)cccc4[C@@]2(CCN3)C1.
What is the InChIKey of (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol?
The InChIKey is IILBYCBZUHJWKP-ZYIUAKIQSA-N. The full InChI is InChI=1S/C17H24N2O/c1-18-11-5-6-14-15-9-12-13(3-2-4-16(12)20)17(14,10-11)7-8-19-15/h2-4,11,14-15,18-20H,5-10H2,1H3/t11-,14-,15+,17+/m0/s1.
What are the key properties of (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol?
(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol has a molecular weight of 272.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol is sourced from PubChem (CID 90870697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).