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

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

pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867179) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867179
Molecular Formula	C28H42N2O6
Molecular Weight	502.65 g/mol
Exact Mass	502.30
IUPAC Name	pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(C)O3
InChI	InChI=1S/C28H42N2O6/c1-4-6-10-19-35-26(34)22-21-24(32)30(17-11-18-31)23(28(21)15-14-27(22,3)36-28)25(33)29(16-5-2)20-12-8-7-9-13-20/h4-5,20-23,31H,1-2,6-19H2,3H3/t21-,22-,23?,27+,28?/m0/s1
InChIKey	YROPOQVUUONNML-VUEAGESLSA-N
XLogP	2.99
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867179) is pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-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-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-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(CCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(C)O3.

What is the InChIKey of pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YROPOQVUUONNML-VUEAGESLSA-N. The full InChI is InChI=1S/C28H42N2O6/c1-4-6-10-19-35-26(34)22-21-24(32)30(17-11-18-31)23(28(21)15-14-27(22,3)36-28)25(33)29(16-5-2)20-12-8-7-9-13-20/h4-5,20-23,31H,1-2,6-19H2,3H3/t21-,22-,23?,27+,28?/m0/s1.

What are the key properties of pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 502.65 g/mol, XLogP of 2.99, 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,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).