(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one

C18H23NO3 — CID 132546579

IUPAC(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one
SMILESCCOc1cc2c(cc1OC)CN1C(=O)C[C@@H]3CCC[C@H]2[C@@H]31
InChIInChI=1S/C18H23NO3/c1-3-22-16-9-14-12(7-15(16)21-2)10-19-17(20)8-11-5-4-6-13(14)18(11)19/h7,9,11,13,18H,3-6,8,10H2,1-2H3/t11-,13+,18+/m0/s1
InChIKeyKDPGGSHSELOCSM-WHWRDJHUSA-N
MW301.39 g/mol
LogP3.09
Rot. Bonds3

About (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one

(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one (PubChem CID 132546579) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one
PubChem CID132546579
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one
SMILESCCOc1cc2c(cc1OC)CN1C(=O)C[C@@H]3CCC[C@H]2[C@@H]31
InChIInChI=1S/C18H23NO3/c1-3-22-16-9-14-12(7-15(16)21-2)10-19-17(20)8-11-5-4-6-13(14)18(11)19/h7,9,11,13,18H,3-6,8,10H2,1-2H3/t11-,13+,18+/m0/s1
InChIKeyKDPGGSHSELOCSM-WHWRDJHUSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one with MolForge

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Related Compounds

6-ethoxy-2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 149158752
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
(3aS,8bR)-6-ethoxy-7-methoxy-3a-methyl-1,2,4,8b-tetrahydrocyclopenta[a]inden-3-one
CID 102267055
(3aR,7aR)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 96564616
4-[[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl-methylamino]methyl]-1-cyclopentylpyrrolidin-2-one
CID 46993373
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
CID 71489192
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
6,7-diethoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027305
ethyl 2-amino-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 59687294

Frequently Asked Questions

What is the IUPAC name of (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one?
The IUPAC name of (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one (CID 132546579) is (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one.
What is the SMILES notation for (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one?
The canonical SMILES for (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one is CCOc1cc2c(cc1OC)CN1C(=O)C[C@@H]3CCC[C@H]2[C@@H]31.
What is the InChIKey of (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one?
The InChIKey is KDPGGSHSELOCSM-WHWRDJHUSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-22-16-9-14-12(7-15(16)21-2)10-19-17(20)8-11-5-4-6-13(14)18(11)19/h7,9,11,13,18H,3-6,8,10H2,1-2H3/t11-,13+,18+/m0/s1.
What are the key properties of (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one?
(1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one has a molecular weight of 301.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,16R)-4-ethoxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-10-one is sourced from PubChem (CID 132546579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).