ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate

C28H27N3O5 — CID 129382484

IUPACethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@@]34C=C[C@H]2O4)c1
InChIInChI=1S/C28H27N3O5/c1-2-35-27(34)17-6-5-7-19(14-17)30-25(32)23-22-10-12-28(36-22)16-31(26(33)24(23)28)13-11-18-15-29-21-9-4-3-8-20(18)21/h3-10,12,14-15,22-24,29H,2,11,13,16H2,1H3,(H,30,32)/t22-,23-,24+,28+/m1/s1
InChIKeyBWMLNTZNMVKVKI-DFIMXKNXSA-N
MW485.54 g/mol
LogP3.31
Rot. Bonds7

About ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate

ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate (PubChem CID 129382484) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
PubChem CID129382484
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nameethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@@]34C=C[C@H]2O4)c1
InChIInChI=1S/C28H27N3O5/c1-2-35-27(34)17-6-5-7-19(14-17)30-25(32)23-22-10-12-28(36-22)16-31(26(33)24(23)28)13-11-18-15-29-21-9-4-3-8-20(18)21/h3-10,12,14-15,22-24,29H,2,11,13,16H2,1H3,(H,30,32)/t22-,23-,24+,28+/m1/s1
InChIKeyBWMLNTZNMVKVKI-DFIMXKNXSA-N
XLogP3.31
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

(1R,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980710
(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980579
(1S,5R,6R,7R)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92845985
(1S,5R,6R,7S)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139755
(1S,5S,6R,7S)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885238
(1R,5R,6S,7R)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445509
ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
ethyl 3-[[(1R,5R,6S,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 124577616
(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309280
(1R,5S,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445591
(1R,5S,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 71753270
(1R,5S,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129382494

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate (CID 129382484) is ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@@]34C=C[C@H]2O4)c1.
What is the InChIKey of ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
The InChIKey is BWMLNTZNMVKVKI-DFIMXKNXSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-2-35-27(34)17-6-5-7-19(14-17)30-25(32)23-22-10-12-28(36-22)16-31(26(33)24(23)28)13-11-18-15-29-21-9-4-3-8-20(18)21/h3-10,12,14-15,22-24,29H,2,11,13,16H2,1H3,(H,30,32)/t22-,23-,24+,28+/m1/s1.
What are the key properties of ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate?
ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate has a molecular weight of 485.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate is sourced from PubChem (CID 129382484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).