pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C38H42N2O6 — CID 23979845

IUPACpent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-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](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C38H42N2O6/c1-5-7-13-21-45-36(44)32-31-34(42)40(30(24-41)27-15-9-8-10-16-27)33(38(31)23-25(3)37(32,4)46-38)35(43)39(20-6-2)29-19-18-26-14-11-12-17-28(26)22-29/h5-6,8-12,14-19,22,25,30-33,41H,1-2,7,13,20-21,23-24H2,3-4H3/t25?,30-,31+,32-,33?,37+,38?/m1/s1
InChIKeyJKHNSVQGKRELDW-HFFVVAEMSA-N
MW622.76 g/mol
LogP5.61
Rot. Bonds12

About pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979845) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23979845
Molecular FormulaC38H42N2O6
Molecular Weight622.76 g/mol
Exact Mass622.30
IUPAC Namepent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-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](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C38H42N2O6/c1-5-7-13-21-45-36(44)32-31-34(42)40(30(24-41)27-15-9-8-10-16-27)33(38(31)23-25(3)37(32,4)46-38)35(43)39(20-6-2)29-19-18-26-14-11-12-17-28(26)22-29/h5-6,8-12,14-19,22,25,30-33,41H,1-2,7,13,20-21,23-24H2,3-4H3/t25?,30-,31+,32-,33?,37+,38?/m1/s1
InChIKeyJKHNSVQGKRELDW-HFFVVAEMSA-N
XLogP5.61
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.61
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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782306
hex-5-enyl (5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896131
hex-5-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979202
but-3-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979813
but-3-enyl (5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752977
hex-5-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951752
(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-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 23898319
prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811054
hex-5-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951773
but-3-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951775
ethyl (5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751829
but-3-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839756

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979845) is pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-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](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3.
What is the InChIKey of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is JKHNSVQGKRELDW-HFFVVAEMSA-N. The full InChI is InChI=1S/C38H42N2O6/c1-5-7-13-21-45-36(44)32-31-34(42)40(30(24-41)27-15-9-8-10-16-27)33(38(31)23-25(3)37(32,4)46-38)35(43)39(20-6-2)29-19-18-26-14-11-12-17-28(26)22-29/h5-6,8-12,14-19,22,25,30-33,41H,1-2,7,13,20-21,23-24H2,3-4H3/t25?,30-,31+,32-,33?,37+,38?/m1/s1.
What are the key properties of pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 622.76 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).