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

C28H45N3O5 — CID 25081656

IUPAC(5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C28H45N3O5/c1-6-15-29(16-7-2)25(33)22-21-13-14-28(36-21)23(22)26(34)31(18-11-9-10-12-19-32)24(28)27(35)30(17-8-3)20(4)5/h6,8,20-24,32H,1,3,7,9-19H2,2,4-5H3/t21-,22+,23-,24?,28?/m0/s1
InChIKeyWNIGOYPNSNOISG-NZJGDCIOSA-N
MW503.68 g/mol
LogP2.76
Rot. Bonds15

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

(5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25081656) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25081656
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name(5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C28H45N3O5/c1-6-15-29(16-7-2)25(33)22-21-13-14-28(36-21)23(22)26(34)31(18-11-9-10-12-19-32)24(28)27(35)30(17-8-3)20(4)5/h6,8,20-24,32H,1,3,7,9-19H2,2,4-5H3/t21-,22+,23-,24?,28?/m0/s1
InChIKeyWNIGOYPNSNOISG-NZJGDCIOSA-N
XLogP2.76
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
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)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075593
(5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090162
(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)-2-N-tert-butyl-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075575
(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075434
(5R,6S,7S)-6-N-benzyl-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 23753440
ethyl (1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25084420
(5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25080442
(5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090148
(5R,6S,7S)-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090140
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782941

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25081656) is (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@H]13.
What is the InChIKey of (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WNIGOYPNSNOISG-NZJGDCIOSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-6-15-29(16-7-2)25(33)22-21-13-14-28(36-21)23(22)26(34)31(18-11-9-10-12-19-32)24(28)27(35)30(17-8-3)20(4)5/h6,8,20-24,32H,1,3,7,9-19H2,2,4-5H3/t21-,22+,23-,24?,28?/m0/s1.
What are the key properties of (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25081656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).