ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23978630) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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	23978630
Molecular Formula	C29H47N3O7
Molecular Weight	549.71 g/mol
Exact Mass	549.34
IUPAC Name	ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C
InChI	InChI=1S/C29H47N3O7/c1-7-9-31(11-10-30-12-14-37-15-13-30)26(35)24-29-17-20(5)28(6,39-29)23(27(36)38-8-2)22(29)25(34)32(24)21(18-33)16-19(3)4/h7,19-24,33H,1,8-18H2,2-6H3/t20?,21-,22+,23-,24?,28+,29?/m1/s1
InChIKey	MBHUKCMLCDIBJG-BQOCZBPLSA-N
XLogP	1.31
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23978630) is ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C.

What is the InChIKey of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 MBHUKCMLCDIBJG-BQOCZBPLSA-N. The full InChI is InChI=1S/C29H47N3O7/c1-7-9-31(11-10-30-12-14-37-15-13-30)26(35)24-29-17-20(5)28(6,39-29)23(27(36)38-8-2)22(29)25(34)32(24)21(18-33)16-19(3)4/h7,19-24,33H,1,8-18H2,2-6H3/t20?,21-,22+,23-,24?,28+,29?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 549.71 g/mol, XLogP of 1.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).