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

C27H34N2O7 — CID 23867217

IUPACprop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@]1(CC)O3
InChIInChI=1S/C27H34N2O7/c1-5-14-28(18-8-10-19(34-4)11-9-18)24(32)22-27-13-12-26(7-3,36-27)21(25(33)35-17-6-2)20(27)23(31)29(22)15-16-30/h5-6,8-11,20-22,30H,1-2,7,12-17H2,3-4H3/t20-,21+,22?,26-,27?/m0/s1
InChIKeyFWUARCLSTOPGKB-CSDGLCGGSA-N
MW498.58 g/mol
LogP2.09
Rot. Bonds11

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

prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867217) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23867217
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Nameprop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@]1(CC)O3
InChIInChI=1S/C27H34N2O7/c1-5-14-28(18-8-10-19(34-4)11-9-18)24(32)22-27-13-12-26(7-3,36-27)21(25(33)35-17-6-2)20(27)23(31)29(22)15-16-30/h5-6,8-11,20-22,30H,1-2,7,12-17H2,3-4H3/t20-,21+,22?,26-,27?/m0/s1
InChIKeyFWUARCLSTOPGKB-CSDGLCGGSA-N
XLogP2.09
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951072
(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23951123
prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895087
prop-2-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781356
(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840187
prop-2-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924098
pent-4-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810323
hex-5-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810147
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-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 23924548
ethyl (5R,6S,7S)-7-ethyl-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 23894548
ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838350
pent-4-enyl (5R,6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781100

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867217) is prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@]1(CC)O3.
What is the InChIKey of prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is FWUARCLSTOPGKB-CSDGLCGGSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-5-14-28(18-8-10-19(34-4)11-9-18)24(32)22-27-13-12-26(7-3,36-27)21(25(33)35-17-6-2)20(27)23(31)29(22)15-16-30/h5-6,8-11,20-22,30H,1-2,7,12-17H2,3-4H3/t20-,21+,22?,26-,27?/m0/s1.
What are the key properties of prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 2.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).