(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C21H27NO3 — CID 127025528

IUPAC(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCCO1)CC3
InChIInChI=1S/C21H27NO3/c23-14-6-7-16-18(12-14)21-8-2-1-5-17(21)19(20(16)24)22(10-9-21)13-15-4-3-11-25-15/h6-7,12,15,17,19,23H,1-5,8-11,13H2/t15?,17-,19-,21+/m0/s1
InChIKeyBSCRKXLANCGZGY-QEBLJORPSA-N
MW341.45 g/mol
LogP3.27
Rot. Bonds2

About (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 127025528) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID127025528
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCCO1)CC3
InChIInChI=1S/C21H27NO3/c23-14-6-7-16-18(12-14)21-8-2-1-5-17(21)19(20(16)24)22(10-9-21)13-15-4-3-11-25-15/h6-7,12,15,17,19,23H,1-5,8-11,13H2/t15?,17-,19-,21+/m0/s1
InChIKeyBSCRKXLANCGZGY-QEBLJORPSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one
CID 142899715
(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 21457301
(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15974132
(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 158374194
(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 11153600
(1S,9S,13S)-1,13-dimethyl-10-[[(2R)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 44570069
(1S,9S)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 71167643
(1R,9R,10S)-4-hydroxy-10-methoxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57086846
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(1R,9S,10R)-17-[2-(1-methylpiperidin-4-yl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;sulfuric acid
CID 3047705
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 127025528) is (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCCO1)CC3.
What is the InChIKey of (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is BSCRKXLANCGZGY-QEBLJORPSA-N. The full InChI is InChI=1S/C21H27NO3/c23-14-6-7-16-18(12-14)21-8-2-1-5-17(21)19(20(16)24)22(10-9-21)13-15-4-3-11-25-15/h6-7,12,15,17,19,23H,1-5,8-11,13H2/t15?,17-,19-,21+/m0/s1.
What are the key properties of (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 341.45 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 127025528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).