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

About 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

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 (PubChem CID 25089773) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	25089773
Molecular Formula	C30H47N3O7
Molecular Weight	561.72 g/mol
Exact Mass	561.34
IUPAC Name	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
SMILES	C=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCN2CCOCC2)N(CCCCCCO)C(=O)[C@H]13
InChI	InChI=1S/C30H47N3O7/c1-3-5-10-20-39-29(37)24-23-11-12-30(40-23)25(24)27(35)33(14-8-6-7-9-19-34)26(30)28(36)32(13-4-2)16-15-31-17-21-38-22-18-31/h3-4,23-26,34H,1-2,5-22H2/t23-,24+,25-,26?,30?/m0/s1
InChIKey	SKQJOJNGCVIPOQ-AMFPOGBLSA-N
XLogP	1.77
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	1.77
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,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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCOC(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)CCN2CCOCC2)N(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of 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?

The InChIKey is SKQJOJNGCVIPOQ-AMFPOGBLSA-N. The full InChI is InChI=1S/C30H47N3O7/c1-3-5-10-20-39-29(37)24-23-11-12-30(40-23)25(24)27(35)33(14-8-6-7-9-19-34)26(30)28(36)32(13-4-2)16-15-31-17-21-38-22-18-31/h3-4,23-26,34H,1-2,5-22H2/t23-,24+,25-,26?,30?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 561.72 g/mol, XLogP of 1.77, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 25089773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).