(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H39N3O5 — CID 23954413

IUPAC(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C23H39N3O5/c1-14-13-23-16(15(18(28)24-6)22(14,5)31-23)20(30)26(11-9-7-8-10-12-27)17(23)19(29)25-21(2,3)4/h14-17,27H,7-13H2,1-6H3,(H,24,28)(H,25,29)/t14?,15-,16-,17?,22+,23?/m0/s1
InChIKeyDNTWFXBBEFVQFV-DFQFRUGLSA-N
MW437.58 g/mol
LogP1.21
Rot. Bonds8

About (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23954413) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23954413
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Name(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C23H39N3O5/c1-14-13-23-16(15(18(28)24-6)22(14,5)31-23)20(30)26(11-9-7-8-10-12-27)17(23)19(29)25-21(2,3)4/h14-17,27H,7-13H2,1-6H3,(H,24,28)(H,25,29)/t14?,15-,16-,17?,22+,23?/m0/s1
InChIKeyDNTWFXBBEFVQFV-DFQFRUGLSA-N
XLogP1.21
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

ethyl (5R,6R,7R)-2-(tert-butylcarbamoyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809938
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755149
(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870404
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898459
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866899
(5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23980007
(5R,6R,7R)-2-N-tert-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080592
(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755445
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926345
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898290
(5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813706
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870289

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23954413) is (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC(C)(C)C)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DNTWFXBBEFVQFV-DFQFRUGLSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-14-13-23-16(15(18(28)24-6)22(14,5)31-23)20(30)26(11-9-7-8-10-12-27)17(23)19(29)25-21(2,3)4/h14-17,27H,7-13H2,1-6H3,(H,24,28)(H,25,29)/t14?,15-,16-,17?,22+,23?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 437.58 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23954413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).