hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 25075110) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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	hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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	25075110
Molecular Formula	C29H45N3O7
Molecular Weight	547.69 g/mol
Exact Mass	547.33
IUPAC Name	hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1O3
InChI	InChI=1S/C29H45N3O7/c1-3-5-6-9-19-38-28(36)23-22-10-11-29(39-22)24(23)26(34)32(13-7-8-18-33)25(29)27(35)31(12-4-2)15-14-30-16-20-37-21-17-30/h3-4,22-25,33H,1-2,5-21H2/t22-,23+,24+,25?,29?/m1/s1
InChIKey	MOBNHEUNZMSWFR-MZQLBTECSA-N
XLogP	1.38
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	1.38
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 hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25075110) is hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1O3.

What is the InChIKey of hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 MOBNHEUNZMSWFR-MZQLBTECSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-3-5-6-9-19-38-28(36)23-22-10-11-29(39-22)24(23)26(34)32(13-7-8-18-33)25(29)27(35)31(12-4-2)15-14-30-16-20-37-21-17-30/h3-4,22-25,33H,1-2,5-21H2/t22-,23+,24+,25?,29?/m1/s1.

What are the key properties of hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 547.69 g/mol, XLogP of 1.38, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-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 25075110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).