pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H40N2O6 — CID 25088643

IUPACpent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCCCC)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C26H40N2O6/c1-4-7-9-15-27(14-6-3)24(31)22-26-13-12-19(34-26)20(25(32)33-18-10-8-5-2)21(26)23(30)28(22)16-11-17-29/h5-6,19-22,29H,2-4,7-18H2,1H3/t19-,20+,21-,22?,26?/m0/s1
InChIKeyMBUPLZPDLSHCLB-ZWADRTAASA-N
MW476.61 g/mol
LogP2.46
Rot. Bonds15

About pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25088643) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25088643
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Namepent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCCCC)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C26H40N2O6/c1-4-7-9-15-27(14-6-3)24(31)22-26-13-12-19(34-26)20(25(32)33-18-10-8-5-2)21(26)23(30)28(22)16-11-17-29/h5-6,19-22,29H,2-4,7-18H2,1H3/t19-,20+,21-,22?,26?/m0/s1
InChIKeyMBUPLZPDLSHCLB-ZWADRTAASA-N
XLogP2.46
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.46
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'}

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Related Compounds

pent-4-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091068
but-3-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076738
ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091307
ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091836
ethyl (5R,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082070
(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075256
(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-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 25075434
(1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25092785
(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075785
(5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-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 25090162
pent-4-enyl (5R,6S,7S)-3-(6-hydroxyhexyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089773
pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080465

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25088643) is pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCCCC)N(CCCO)C(=O)[C@H]13.
What is the InChIKey of pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is MBUPLZPDLSHCLB-ZWADRTAASA-N. The full InChI is InChI=1S/C26H40N2O6/c1-4-7-9-15-27(14-6-3)24(31)22-26-13-12-19(34-26)20(25(32)33-18-10-8-5-2)21(26)23(30)28(22)16-11-17-29/h5-6,19-22,29H,2-4,7-18H2,1H3/t19-,20+,21-,22?,26?/m0/s1.
What are the key properties of pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
pent-4-enyl (5R,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 2.46, 15 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-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25088643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).