ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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

ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 23894695) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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	ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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	23894695
Molecular Formula	C28H45N3O7
Molecular Weight	535.68 g/mol
Exact Mass	535.33
IUPAC Name	ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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=CCN(CCN1CCOCC1)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@]3(C)OC12CC3C
InChI	InChI=1S/C28H45N3O7/c1-5-10-30(13-12-29-14-17-36-18-15-29)25(34)23-28-19-20(3)27(4,38-28)22(26(35)37-6-2)21(28)24(33)31(23)11-8-7-9-16-32/h5,20-23,32H,1,6-19H2,2-4H3/t20?,21-,22-,23?,27+,28?/m0/s1
InChIKey	IXVNVKDOJDHGNQ-ZVTUHZLFSA-N
XLogP	1.07
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	1.07
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 ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 23894695) is ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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=CCN(CCN1CCOCC1)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@]3(C)OC12CC3C.

What is the InChIKey of ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 IXVNVKDOJDHGNQ-ZVTUHZLFSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-5-10-30(13-12-29-14-17-36-18-15-29)25(34)23-28-19-20(3)27(4,38-28)22(26(35)37-6-2)21(28)24(33)31(23)11-8-7-9-16-32/h5,20-23,32H,1,6-19H2,2-4H3/t20?,21-,22-,23?,27+,28?/m0/s1.

What are the key properties of ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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?

ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 535.68 g/mol, XLogP of 1.07, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-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 23894695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).