(1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C22H29NO2 — CID 56607916

IUPAC(1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@@H](C)CC(=O)C3
InChIInChI=1S/C22H29NO2/c1-14-9-17(24)12-22-7-8-23(13-15-3-4-15)20(21(14)22)10-16-5-6-18(25-2)11-19(16)22/h5-6,11,14-15,20-21H,3-4,7-10,12-13H2,1-2H3/t14-,20+,21-,22+/m0/s1
InChIKeyGFZHKWGREZBWQT-ITGOXPRASA-N
MW339.48 g/mol
LogP3.59
Rot. Bonds3

About (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 56607916) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID56607916
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@@H](C)CC(=O)C3
InChIInChI=1S/C22H29NO2/c1-14-9-17(24)12-22-7-8-23(13-15-3-4-15)20(21(14)22)10-16-5-6-18(25-2)11-19(16)22/h5-6,11,14-15,20-21H,3-4,7-10,12-13H2,1-2H3/t14-,20+,21-,22+/m0/s1
InChIKeyGFZHKWGREZBWQT-ITGOXPRASA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-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

Dextromethorphan
CID 5360696
Levomethorphan
CID 5362449
(+-)-3-Methoxy-17-methylmorphinan
CID 3008
Dextromethorphan Hydrobromide
CID 5464025
Dextromethorphan hydrobromide monohydrate
CID 5462351
4-Hydroxy-3-methoxy-17-methylmorphinan-6-one
CID 5355412
Cyprodime
CID 5748293
Ent-3-methoxymorphinan
CID 6603912
(1S)-4-Methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 64650
14-Hydroxy-4-methoxy-N-methylmorphinan-6-one
CID 13145938
(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
10-(Cyclopropylmethyl)-4-ethoxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 44274148

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 56607916) is (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@@H](C)CC(=O)C3.
What is the InChIKey of (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is GFZHKWGREZBWQT-ITGOXPRASA-N. The full InChI is InChI=1S/C22H29NO2/c1-14-9-17(24)12-22-7-8-23(13-15-3-4-15)20(21(14)22)10-16-5-6-18(25-2)11-19(16)22/h5-6,11,14-15,20-21H,3-4,7-10,12-13H2,1-2H3/t14-,20+,21-,22+/m0/s1.
What are the key properties of (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 339.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11S)-17-(cyclopropylmethyl)-4-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 56607916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).