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

C19H25NO3 — CID 14659350

IUPAC(1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13
InChIInChI=1S/C19H25NO3/c1-3-23-19-8-7-14(21)12-18(19)9-10-20(2)16(19)11-13-5-4-6-15(22)17(13)18/h4-6,16,22H,3,7-12H2,1-2H3/t16-,18-,19-/m1/s1
InChIKeyCHLAGOZHUBOHOU-BHIYHBOVSA-N
MW315.41 g/mol
LogP2.42
Rot. Bonds2

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

(1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 14659350) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (1R,9R,10S)-10-ethoxy-3-hydroxy-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-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID14659350
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13
InChIInChI=1S/C19H25NO3/c1-3-23-19-8-7-14(21)12-18(19)9-10-20(2)16(19)11-13-5-4-6-15(22)17(13)18/h4-6,16,22H,3,7-12H2,1-2H3/t16-,18-,19-/m1/s1
InChIKeyCHLAGOZHUBOHOU-BHIYHBOVSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-10-ethoxy-3-hydroxy-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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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-10-ethoxy-3-hydroxy-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-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 14659350) is (1R,9R,10S)-10-ethoxy-3-hydroxy-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-ethoxy-3-hydroxy-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-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13.
What is the InChIKey of (1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is CHLAGOZHUBOHOU-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-23-19-8-7-14(21)12-18(19)9-10-20(2)16(19)11-13-5-4-6-15(22)17(13)18/h4-6,16,22H,3,7-12H2,1-2H3/t16-,18-,19-/m1/s1.
What are the key properties of (1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 315.41 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-10-ethoxy-3-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 14659350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).