(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

C35H44N2O7 — CID 102462661

IUPAC(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
SMILESCOc1cc(CCC[C@H]2CN[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
InChIInChI=1S/C35H44N2O7/c1-41-31-21-25(22-32(42-2)34(31)43-3)10-9-13-27-23-36-30(33(38)26-11-5-4-6-12-26)20-24-15-17-28(18-16-24)44-19-8-7-14-29(27)35(39)37-40/h4-6,11-12,15-18,21-22,27,29-30,36,40H,7-10,13-14,19-20,23H2,1-3H3,(H,37,39)/t27-,29-,30-/m0/s1
InChIKeyQLVNJHVWHJGUJH-BKHJTQGXSA-N
MW604.74 g/mol
LogP5.42
Rot. Bonds10

About (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide

(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (PubChem CID 102462661) has the molecular formula C35H44N2O7 and a molecular weight of 604.74 g/mol. Its IUPAC name is (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
PubChem CID102462661
Molecular FormulaC35H44N2O7
Molecular Weight604.74 g/mol
Exact Mass604.31
IUPAC Name(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
SMILESCOc1cc(CCC[C@H]2CN[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
InChIInChI=1S/C35H44N2O7/c1-41-31-21-25(22-32(42-2)34(31)43-3)10-9-13-27-23-36-30(33(38)26-11-5-4-6-12-26)20-24-15-17-28(18-16-24)44-19-8-7-14-29(27)35(39)37-40/h4-6,11-12,15-18,21-22,27,29-30,36,40H,7-10,13-14,19-20,23H2,1-3H3,(H,37,39)/t27-,29-,30-/m0/s1
InChIKeyQLVNJHVWHJGUJH-BKHJTQGXSA-N
XLogP5.42
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide with MolForge

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Related Compounds

(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide;(7S,8R,11S)-11-benzoyl-9-oxo-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid;(7S,8R,11S)-N-hydroxy-11-[4-(hydroxymethyl)benzoyl]-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 159104135
(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 10460704
3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
CID 139386516
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[[(6S,7R,10R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138705664
N-cyclopropyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095969
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
2-oxo-5-[3-(3,4,5-trimethoxyphenyl)propyl]cyclopentane-1-carbonitrile
CID 10852963
[2-(3,4,5-trimethoxyphenyl)acetyl] piperidine-2-carboxylate
CID 23224708
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119691567
(3,4,5-trimethoxyphenyl)methyl pyrrolidine-2-carboxylate
CID 140666594
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid
CID 70420718

Frequently Asked Questions

What is the IUPAC name of (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
The IUPAC name of (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide (CID 102462661) is (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide.
What is the SMILES notation for (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
The canonical SMILES for (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is COc1cc(CCC[C@H]2CN[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC.
What is the InChIKey of (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
The InChIKey is QLVNJHVWHJGUJH-BKHJTQGXSA-N. The full InChI is InChI=1S/C35H44N2O7/c1-41-31-21-25(22-32(42-2)34(31)43-3)10-9-13-27-23-36-30(33(38)26-11-5-4-6-12-26)20-24-15-17-28(18-16-24)44-19-8-7-14-29(27)35(39)37-40/h4-6,11-12,15-18,21-22,27,29-30,36,40H,7-10,13-14,19-20,23H2,1-3H3,(H,37,39)/t27-,29-,30-/m0/s1.
What are the key properties of (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide?
(7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide has a molecular weight of 604.74 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,11S)-11-benzoyl-N-hydroxy-8-[3-(3,4,5-trimethoxyphenyl)propyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide is sourced from PubChem (CID 102462661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).