(1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C18H23NO3 — CID 13145938

IUPAC(1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C18H23NO3/c1-19-9-8-17-11-13(20)6-7-18(17,21)15(19)10-12-4-3-5-14(22-2)16(12)17/h3-5,15,21H,6-11H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyIIDJQDBVYBJNJQ-KBAYOESNSA-N
MW301.39 g/mol
LogP1.68
Rot. Bonds1

About (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 13145938) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID13145938
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C18H23NO3/c1-19-9-8-17-11-13(20)6-7-18(17,21)15(19)10-12-4-3-5-14(22-2)16(12)17/h3-5,15,21H,6-11H2,1-2H3/t15-,17-,18-/m1/s1
InChIKeyIIDJQDBVYBJNJQ-KBAYOESNSA-N
XLogP1.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

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CID 5284603
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Cyprodime
CID 5748293
4a-Hydroxy-9-methoxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H-4,12-methano(1)benzofuro(3,2-e)isoquinolin-7(7aH)-one
CID 4635
Morphinan-6-one, 3,4-dimethoxy-14-hydroxy-17-methyl-
CID 5492831
4,14-Dihydroxy-3-methoxy-17-methylmorphinan-6-one
CID 5492895
4,14-dihydroxy-6-keto-N-methylmorphinan
CID 13145936
(1R,9R,10S)-3-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13559314
(1R,9R,10S)-3,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13559317
(1R,9R,10S)-3,4,10-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13559322
(1R,9R,10S)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 46877807

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 13145938) is (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3.
What is the InChIKey of (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is IIDJQDBVYBJNJQ-KBAYOESNSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19-9-8-17-11-13(20)6-7-18(17,21)15(19)10-12-4-3-5-14(22-2)16(12)17/h3-5,15,21H,6-11H2,1-2H3/t15-,17-,18-/m1/s1.
What are the key properties of (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 301.39 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 13145938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).