pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H40N2O6 — CID 23838800

IUPACpent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(C)O3
InChIInChI=1S/C30H40N2O6/c1-7-9-10-17-37-28(36)23-22-26(34)32(21(5)18-33)25(30(22)15-14-29(23,6)38-30)27(35)31(16-8-2)24-19(3)12-11-13-20(24)4/h7-8,11-13,21-23,25,33H,1-2,9-10,14-18H2,3-6H3/t21-,22+,23+,25?,29-,30?/m1/s1
InChIKeyPWZSMOLNKXUQQD-OIPOVNKDSA-N
MW524.66 g/mol
LogP3.48
Rot. Bonds11

About pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838800) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23838800
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Namepent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(C)O3
InChIInChI=1S/C30H40N2O6/c1-7-9-10-17-37-28(36)23-22-26(34)32(21(5)18-33)25(30(22)15-14-29(23,6)38-30)27(35)31(16-8-2)24-19(3)12-11-13-20(24)4/h7-8,11-13,21-23,25,33H,1-2,9-10,14-18H2,3-6H3/t21-,22+,23+,25?,29-,30?/m1/s1
InChIKeyPWZSMOLNKXUQQD-OIPOVNKDSA-N
XLogP3.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

hex-5-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923068
hex-5-enyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979020
pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951054
prop-2-enyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781413
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894442
hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781482
hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781136
pent-4-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867081
but-3-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781542
but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923216
pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895463
prop-2-enyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810295

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838800) is pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(C)O3.
What is the InChIKey of pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is PWZSMOLNKXUQQD-OIPOVNKDSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-7-9-10-17-37-28(36)23-22-26(34)32(21(5)18-33)25(30(22)15-14-29(23,6)38-30)27(35)31(16-8-2)24-19(3)12-11-13-20(24)4/h7-8,11-13,21-23,25,33H,1-2,9-10,14-18H2,3-6H3/t21-,22+,23+,25?,29-,30?/m1/s1.
What are the key properties of pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).