tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone

C49H51N9O9 — CID 123744888

IUPACtert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.COc1ccc(C(=O)Cc2cc(C(=O)N3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC
InChIInChI=1S/C27H26N4O5.C22H25N5O4/c1-34-22-6-5-18(16-24(22)35-2)21(32)14-17-12-19(26-30-25-23(36-26)4-3-7-29-25)15-20(13-17)27(33)31-10-8-28-9-11-31;1-22(2,3)31-21(29)27-9-7-26(8-10-27)20(28)15-11-14(12-16(23)13-15)19-25-18-17(30-19)5-4-6-24-18/h3-7,12-13,15-16,28H,8-11,14H2,1-2H3;4-6,11-13H,7-10,23H2,1-3H3
InChIKeyZMHHMOADVNENLE-UHFFFAOYSA-N
MW910.00 g/mol
LogP6.54
Rot. Bonds9

About tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone

tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone (PubChem CID 123744888) has the molecular formula C49H51N9O9 and a molecular weight of 910.00 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone
PubChem CID123744888
Molecular FormulaC49H51N9O9
Molecular Weight910.00 g/mol
Exact Mass909.38
IUPAC Nametert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.COc1ccc(C(=O)Cc2cc(C(=O)N3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC
InChIInChI=1S/C27H26N4O5.C22H25N5O4/c1-34-22-6-5-18(16-24(22)35-2)21(32)14-17-12-19(26-30-25-23(36-26)4-3-7-29-25)15-20(13-17)27(33)31-10-8-28-9-11-31;1-22(2,3)31-21(29)27-9-7-26(8-10-27)20(28)15-11-14(12-16(23)13-15)19-25-18-17(30-19)5-4-6-24-18/h3-7,12-13,15-16,28H,8-11,14H2,1-2H3;4-6,11-13H,7-10,23H2,1-3H3
InChIKeyZMHHMOADVNENLE-UHFFFAOYSA-N
XLogP6.54
TPSA221.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.00
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone?
The IUPAC name of tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone (CID 123744888) is tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone.
What is the SMILES notation for tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone?
The canonical SMILES for tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.COc1ccc(C(=O)Cc2cc(C(=O)N3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC.
What is the InChIKey of tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone?
The InChIKey is ZMHHMOADVNENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5.C22H25N5O4/c1-34-22-6-5-18(16-24(22)35-2)21(32)14-17-12-19(26-30-25-23(36-26)4-3-7-29-25)15-20(13-17)27(33)31-10-8-28-9-11-31;1-22(2,3)31-21(29)27-9-7-26(8-10-27)20(28)15-11-14(12-16(23)13-15)19-25-18-17(30-19)5-4-6-24-18/h3-7,12-13,15-16,28H,8-11,14H2,1-2H3;4-6,11-13H,7-10,23H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone?
tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone has a molecular weight of 910.00 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzoyl]piperazine-1-carboxylate;1-(3,4-dimethoxyphenyl)-2-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazine-1-carbonyl)phenyl]ethanone is sourced from PubChem (CID 123744888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).