but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H46N2O6 — CID 23811270

IUPACbut-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C33H46N2O6/c1-7-9-20-40-31(39)26-25-29(37)35(18-12-10-11-13-19-36)28(33(25)21-24(5)32(26,6)41-33)30(38)34(17-8-2)27-22(3)15-14-16-23(27)4/h7-8,14-16,24-26,28,36H,1-2,9-13,17-21H2,3-6H3/t24?,25-,26-,28?,32+,33?/m0/s1
InChIKeyZVUWLOQRVXWCKO-OLQNUVESSA-N
MW566.74 g/mol
LogP4.51
Rot. Bonds14

About but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23811270) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23811270
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Namebut-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C33H46N2O6/c1-7-9-20-40-31(39)26-25-29(37)35(18-12-10-11-13-19-36)28(33(25)21-24(5)32(26,6)41-33)30(38)34(17-8-2)27-22(3)15-14-16-23(27)4/h7-8,14-16,24-26,28,36H,1-2,9-13,17-21H2,3-6H3/t24?,25-,26-,28?,32+,33?/m0/s1
InChIKeyZVUWLOQRVXWCKO-OLQNUVESSA-N
XLogP4.51
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.51
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 but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-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

but-3-enyl (5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753221
but-3-enyl (5R,6S,7S)-2-[tert-butyl(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 23811074
but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838890
pent-4-enyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782066
hex-5-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23868019
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755145
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
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)-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-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 23870290
ethyl (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 23978587
ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866847

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23811270) is but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ZVUWLOQRVXWCKO-OLQNUVESSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-7-9-20-40-31(39)26-25-29(37)35(18-12-10-11-13-19-36)28(33(25)21-24(5)32(26,6)41-33)30(38)34(17-8-2)27-22(3)15-14-16-23(27)4/h7-8,14-16,24-26,28,36H,1-2,9-13,17-21H2,3-6H3/t24?,25-,26-,28?,32+,33?/m0/s1.
What are the key properties of but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23811270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).