(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H45N3O5 — CID 23952205

IUPAC(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(CC)O3
InChIInChI=1S/C28H45N3O5/c1-7-16-29(6)24(33)21-22-25(34)31(18-12-10-11-13-19-32)23(26(35)30(17-8-2)20(4)5)28(22)15-14-27(21,9-3)36-28/h7-8,20-23,32H,1-2,9-19H2,3-6H3/t21-,22+,23?,27+,28?/m1/s1
InChIKeyVJSHULCWEHARIP-YWLJYNQQSA-N
MW503.68 g/mol
LogP2.76
Rot. Bonds14

About (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952205) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23952205
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(CC)O3
InChIInChI=1S/C28H45N3O5/c1-7-16-29(6)24(33)21-22-25(34)31(18-12-10-11-13-19-32)23(26(35)30(17-8-2)20(4)5)28(22)15-14-27(21,9-3)36-28/h7-8,20-23,32H,1-2,9-19H2,3-6H3/t21-,22+,23?,27+,28?/m1/s1
InChIKeyVJSHULCWEHARIP-YWLJYNQQSA-N
XLogP2.76
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924361
(5R,6R,7R)-3-(3-hydroxypropyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840729
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980624
(5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896820
(5R,6R,7R)-2-N-cyclohexyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980665
(5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868997
ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809694
(5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979120
(5R,6S,7S)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092840
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083419
(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952266
pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978889

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952205) is (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(CC)O3.
What is the InChIKey of (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VJSHULCWEHARIP-YWLJYNQQSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-7-16-29(6)24(33)21-22-25(34)31(18-12-10-11-13-19-32)23(26(35)30(17-8-2)20(4)5)28(22)15-14-27(21,9-3)36-28/h7-8,20-23,32H,1-2,9-19H2,3-6H3/t21-,22+,23?,27+,28?/m1/s1.
What are the key properties of (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 503.68 g/mol, XLogP of 2.76, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).