(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C19H23NO4 — CID 162854117

IUPAC(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=C[C@@]23CCc4ccc(O)c(OC)c4[C@@]2(CCN3C)CC1=O
InChIInChI=1S/C19H23NO4/c1-20-9-8-18-10-14(22)15(23-2)11-19(18,20)7-6-12-4-5-13(21)17(24-3)16(12)18/h4-5,11,21H,6-10H2,1-3H3/t18-,19+/m1/s1
InChIKeyAQJBMLRXZGTSTA-MOPGFXCFSA-N
MW329.40 g/mol
LogP2.16
Rot. Bonds2

About (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 162854117) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID162854117
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=C[C@@]23CCc4ccc(O)c(OC)c4[C@@]2(CCN3C)CC1=O
InChIInChI=1S/C19H23NO4/c1-20-9-8-18-10-14(22)15(23-2)11-19(18,20)7-6-12-4-5-13(21)17(24-3)16(12)18/h4-5,11,21H,6-10H2,1-3H3/t18-,19+/m1/s1
InChIKeyAQJBMLRXZGTSTA-MOPGFXCFSA-N
XLogP2.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one with MolForge

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Related Compounds

(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 171361244
(1S,10S)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 22295986
(1S,9S,10R)-10-hydroxy-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46178548
(1R,9S,10R)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162939276
(1R,9S,10S)-17-(cyclopropylmethyl)-10-ethoxy-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456596
(1S,10R)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione
CID 163045311
(1R,13S)-3,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-one
CID 163024607
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(1R,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
CID 22296120
(1R,9S,10S)-4-ethoxy-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 3064582
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
CID 44584410

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 162854117) is (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=C[C@@]23CCc4ccc(O)c(OC)c4[C@@]2(CCN3C)CC1=O.
What is the InChIKey of (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is AQJBMLRXZGTSTA-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20-9-8-18-10-14(22)15(23-2)11-19(18,20)7-6-12-4-5-13(21)17(24-3)16(12)18/h4-5,11,21H,6-10H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 329.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-4-hydroxy-3,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 162854117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).