N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide

C22H28N4O5 — CID 75411707

IUPACN-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccno3)CN(C)C(=O)C2)cc1
InChIInChI=1S/C22H28N4O5/c1-26-14-17(25-22(29)19-10-11-24-31-19)5-3-4-16(12-20(26)27)21(28)23-13-15-6-8-18(30-2)9-7-15/h6-11,16-17H,3-5,12-14H2,1-2H3,(H,23,28)(H,25,29)/t16-,17-/m1/s1
InChIKeyKTFIUEMQSRYTPA-IAGOWNOFSA-N
MW428.49 g/mol
LogP1.75
Rot. Bonds6

About N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide

N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 75411707) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID75411707
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccno3)CN(C)C(=O)C2)cc1
InChIInChI=1S/C22H28N4O5/c1-26-14-17(25-22(29)19-10-11-24-31-19)5-3-4-16(12-20(26)27)21(28)23-13-15-6-8-18(30-2)9-7-15/h6-11,16-17H,3-5,12-14H2,1-2H3,(H,23,28)(H,25,29)/t16-,17-/m1/s1
InChIKeyKTFIUEMQSRYTPA-IAGOWNOFSA-N
XLogP1.75
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,8R)-N-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-8-(pyrimidine-5-carbonylamino)azonane-4-carboxamide
CID 86770824
(4R,8R)-N-[(3,5-difluorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1-methyl-2-oxoazonane-4-carboxamide
CID 75411890
(4R,8R)-8-[(4-methoxyphenyl)methylamino]-1-methyl-N-(oxan-4-yl)-2-oxoazonane-4-carboxamide
CID 75411880
1-cyclobutyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 110687475
(4R,8R)-8-[(3-methoxyphenyl)methylamino]-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxoazonane-4-carboxamide
CID 75411872
8-[(3-methoxyphenyl)methylamino]-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxoazonane-4-carboxamide
CID 162798658
(4R,8R)-8-benzamido-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide
CID 75411749
N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
CID 162798634
(4R,8R)-N-(2-methoxyethyl)-1-methyl-2-oxo-8-(pyridine-3-carbonylamino)azonane-4-carboxamide
CID 86770821
8-(1,3-benzodioxole-5-carbonylamino)-N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxoazonane-4-carboxamide
CID 162809554
N-[(3,5-difluorophenyl)methyl]-1-methyl-2-oxo-8-(propylcarbamoylamino)azonane-4-carboxamide
CID 162808112
8-[(4-cyanobenzoyl)amino]-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxoazonane-4-carboxamide
CID 162869586

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide (CID 75411707) is N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccno3)CN(C)C(=O)C2)cc1.
What is the InChIKey of N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is KTFIUEMQSRYTPA-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-26-14-17(25-22(29)19-10-11-24-31-19)5-3-4-16(12-20(26)27)21(28)23-13-15-6-8-18(30-2)9-7-15/h6-11,16-17H,3-5,12-14H2,1-2H3,(H,23,28)(H,25,29)/t16-,17-/m1/s1.
What are the key properties of N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide?
N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R)-7-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-9-oxoazonan-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 75411707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).