prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H38N2O6 — CID 23896123

IUPACprop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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(CCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C29H38N2O6/c1-5-14-30(19-21-12-8-7-9-13-21)26(34)24-29-18-20(3)28(4,37-29)23(27(35)36-17-6-2)22(29)25(33)31(24)15-10-11-16-32/h5-9,12-13,20,22-24,32H,1-2,10-11,14-19H2,3-4H3/t20?,22-,23-,24?,28+,29?/m0/s1
InChIKeyKJPNSHPDVMCEBJ-PQUOWWCJSA-N
MW510.63 g/mol
LogP2.71
Rot. Bonds12

About prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23896123) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23896123
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Nameprop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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(CCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C29H38N2O6/c1-5-14-30(19-21-12-8-7-9-13-21)26(34)24-29-18-20(3)28(4,37-29)23(27(35)36-17-6-2)22(29)25(33)31(24)15-10-11-16-32/h5-9,12-13,20,22-24,32H,1-2,10-11,14-19H2,3-4H3/t20?,22-,23-,24?,28+,29?/m0/s1
InChIKeyKJPNSHPDVMCEBJ-PQUOWWCJSA-N
XLogP2.71
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 52.71
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 prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924134
pent-4-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811075
pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896129
(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870271
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784643
(5R,6R,7R)-6-N-benzyl-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926638
(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842104
(5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784627
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982251
prop-2-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896116
(5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982334
prop-2-enyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23868011

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23896123) is prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-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(CCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is KJPNSHPDVMCEBJ-PQUOWWCJSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-14-30(19-21-12-8-7-9-13-21)26(34)24-29-18-20(3)28(4,37-29)23(27(35)36-17-6-2)22(29)25(33)31(24)15-10-11-16-32/h5-9,12-13,20,22-24,32H,1-2,10-11,14-19H2,3-4H3/t20?,22-,23-,24?,28+,29?/m0/s1.
What are the key properties of prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 2.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23896123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).