ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H37N3O6 — CID 23780695

IUPACethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C27H37N3O6/c1-5-15-29(19-11-9-18(10-12-19)28(6-2)7-3)25(33)23-27-14-13-20(36-27)21(26(34)35-8-4)22(27)24(32)30(23)16-17-31/h5,9-12,20-23,31H,1,6-8,13-17H2,2-4H3/t20-,21+,22-,23?,27?/m0/s1
InChIKeyMSIMPWXAQALCTF-NJKQDDEASA-N
MW499.61 g/mol
LogP1.98
Rot. Bonds11

About ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780695) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23780695
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nameethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C27H37N3O6/c1-5-15-29(19-11-9-18(10-12-19)28(6-2)7-3)25(33)23-27-14-13-20(36-27)21(26(34)35-8-4)22(27)24(32)30(23)16-17-31/h5,9-12,20-23,31H,1,6-8,13-17H2,2-4H3/t20-,21+,22-,23?,27?/m0/s1
InChIKeyMSIMPWXAQALCTF-NJKQDDEASA-N
XLogP1.98
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894881
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924454
ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866713
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871670
ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843190
prop-2-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781300
ethyl (1R,2R,5S,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23954977
ethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23982895
ethyl (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814507
but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978814
ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780696
[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756709

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780695) is ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3)c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is MSIMPWXAQALCTF-NJKQDDEASA-N. The full InChI is InChI=1S/C27H37N3O6/c1-5-15-29(19-11-9-18(10-12-19)28(6-2)7-3)25(33)23-27-14-13-20(36-27)21(26(34)35-8-4)22(27)24(32)30(23)16-17-31/h5,9-12,20-23,31H,1,6-8,13-17H2,2-4H3/t20-,21+,22-,23?,27?/m0/s1.
What are the key properties of ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 1.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).