pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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

About pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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

pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 (PubChem CID 23980012) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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.

Molecular Properties

Compound Name	pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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
PubChem CID	23980012
Molecular Formula	C30H47N3O7
Molecular Weight	561.72 g/mol
Exact Mass	561.34
IUPAC Name	pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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
SMILES	C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC(C)[C@@]1(C)O3
InChI	InChI=1S/C30H47N3O7/c1-5-7-10-18-39-28(37)24-23-26(35)33(12-8-9-17-34)25(30(23)21-22(3)29(24,4)40-30)27(36)32(11-6-2)14-13-31-15-19-38-20-16-31/h5-6,22-25,34H,1-2,7-21H2,3-4H3/t22?,23-,24-,25?,29+,30?/m0/s1
InChIKey	QSKNXKCHNZBQQM-JJWVQJEZSA-N
XLogP	1.63
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-(4-hydroxybutyl)-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?

The IUPAC name of pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 23980012) is pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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.

What is the SMILES notation for pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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?

The canonical SMILES for pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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?

The InChIKey is QSKNXKCHNZBQQM-JJWVQJEZSA-N. The full InChI is InChI=1S/C30H47N3O7/c1-5-7-10-18-39-28(37)24-23-26(35)33(12-8-9-17-34)25(30(23)21-22(3)29(24,4)40-30)27(36)32(11-6-2)14-13-31-15-19-38-20-16-31/h5-6,22-25,34H,1-2,7-21H2,3-4H3/t22?,23-,24-,25?,29+,30?/m0/s1.

What are the key properties of pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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?

pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 has a molecular weight of 561.72 g/mol, XLogP of 1.63, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 is sourced from PubChem (CID 23980012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).