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

C28H40BrN3O6 — CID 23954008

IUPAC(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)NC(C)(C)C)N(CCCCCCO)C(=O)[C@H]24)cc1
InChIInChI=1S/C28H40BrN3O6/c1-5-37-18-12-10-17(11-13-18)30-24(34)20-21-26(36)32(14-8-6-7-9-15-33)23(25(35)31-27(2,3)4)28(21)16-19(29)22(20)38-28/h10-13,19-23,33H,5-9,14-16H2,1-4H3,(H,30,34)(H,31,35)/t19?,20-,21+,22-,23?,28?/m1/s1
InChIKeyYAKBPAOXVRFKQD-VIRDVTOWSA-N
MW594.55 g/mol
LogP3.24
Rot. Bonds11

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

(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23954008) has the molecular formula C28H40BrN3O6 and a molecular weight of 594.55 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23954008
Molecular FormulaC28H40BrN3O6
Molecular Weight594.55 g/mol
Exact Mass593.21
IUPAC Name(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)NC(C)(C)C)N(CCCCCCO)C(=O)[C@H]24)cc1
InChIInChI=1S/C28H40BrN3O6/c1-5-37-18-12-10-17(11-13-18)30-24(34)20-21-26(36)32(14-8-6-7-9-15-33)23(25(35)31-27(2,3)4)28(21)16-19(29)22(20)38-28/h10-13,19-23,33H,5-9,14-16H2,1-4H3,(H,30,34)(H,31,35)/t19?,20-,21+,22-,23?,28?/m1/s1
InChIKeyYAKBPAOXVRFKQD-VIRDVTOWSA-N
XLogP3.24
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898399
(5R,6S,7R)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982198
(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841967
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898416
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813511
(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954276
(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754953
(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,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898405
(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842250
(5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926235
(5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755291

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23954008) is (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)NC(C)(C)C)N(CCCCCCO)C(=O)[C@H]24)cc1.
What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is YAKBPAOXVRFKQD-VIRDVTOWSA-N. The full InChI is InChI=1S/C28H40BrN3O6/c1-5-37-18-12-10-17(11-13-18)30-24(34)20-21-26(36)32(14-8-6-7-9-15-33)23(25(35)31-27(2,3)4)28(21)16-19(29)22(20)38-28/h10-13,19-23,33H,5-9,14-16H2,1-4H3,(H,30,34)(H,31,35)/t19?,20-,21+,22-,23?,28?/m1/s1.
What are the key properties of (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 594.55 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23954008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).