[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C29H39NO6 — CID 10074603

IUPAC[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2C(OC(C)=O)C3CC(C)CC45C3CCCN4CCC[C@H]25)cc1OC
InChIInChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18?,21?,22?,23-,27?,28?,29?/m1/s1
InChIKeyYXTDBFCJIWOCAS-ZSJHMNIESA-N
MW497.63 g/mol
LogP4.48
Rot. Bonds6

About [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 10074603) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID10074603
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2C(OC(C)=O)C3CC(C)CC45C3CCCN4CCC[C@H]25)cc1OC
InChIInChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18?,21?,22?,23-,27?,28?,29?/m1/s1
InChIKeyYXTDBFCJIWOCAS-ZSJHMNIESA-N
XLogP4.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,10S,11S,12S,13S,15R)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 21458090
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
[(1S,2R,10R,13R,14S,15R)-15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate
CID 162942299
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55531145
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162877119
(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 58697208
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360

Frequently Asked Questions

What is the IUPAC name of [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 10074603) is [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC2C(OC(C)=O)C3CC(C)CC45C3CCCN4CCC[C@H]25)cc1OC.
What is the InChIKey of [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YXTDBFCJIWOCAS-ZSJHMNIESA-N. The full InChI is InChI=1S/C29H39NO6/c1-18-15-21-22-7-5-13-30-14-6-8-23(29(22,30)17-18)28(27(21)35-19(2)31)36-26(32)12-10-20-9-11-24(33-3)25(16-20)34-4/h9-12,16,18,21-23,27-28H,5-8,13-15,17H2,1-4H3/b12-10+/t18?,21?,22?,23-,27?,28?,29?/m1/s1.
What are the key properties of [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 497.63 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-12-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 10074603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).