ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C22H31NO5 — CID 162255595

IUPACethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3CC(=O)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C22H31NO5/c1-3-28-21(27)22-12-16(22)10-8-6-4-5-7-9-15(2)20(26)23-14-17(24)11-18(23)19(25)13-22/h8,10,15-16,18H,3-7,9,11-14H2,1-2H3/b10-8-/t15-,16+,18-,22+/m0/s1
InChIKeyGYRYDDCQWDZVFT-RUGZMBRJSA-N
MW389.49 g/mol
LogP2.84
Rot. Bonds2

About ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 162255595) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID162255595
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nameethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3CC(=O)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C22H31NO5/c1-3-28-21(27)22-12-16(22)10-8-6-4-5-7-9-15(2)20(26)23-14-17(24)11-18(23)19(25)13-22/h8,10,15-16,18H,3-7,9,11-14H2,1-2H3/b10-8-/t15-,16+,18-,22+/m0/s1
InChIKeyGYRYDDCQWDZVFT-RUGZMBRJSA-N
XLogP2.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate
CID 58176873
ethyl (1S,6S,7Z,14S)-9'-[tert-butyl(dimethyl)silyl]oxy-5',14-dimethyl-1',2,15-trioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-4-carboxylate
CID 160762100
ethyl (1S,4R,6S,7Z,14S)-9'-[tert-butyl(dimethyl)silyl]oxy-5',14-dimethyl-1',2,15-trioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-4-carboxylate
CID 159132200
methyl (7Z)-14-amino-18-methoxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 158882992
ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 158486822
[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate
CID 161132166
ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58177126
ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096157
ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58275607
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123773856
(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide
CID 58176809
(1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176990

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 162255595) is ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3CC(=O)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is GYRYDDCQWDZVFT-RUGZMBRJSA-N. The full InChI is InChI=1S/C22H31NO5/c1-3-28-21(27)22-12-16(22)10-8-6-4-5-7-9-15(2)20(26)23-14-17(24)11-18(23)19(25)13-22/h8,10,15-16,18H,3-7,9,11-14H2,1-2H3/b10-8-/t15-,16+,18-,22+/m0/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 162255595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).