tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide

C48H54N10O7 — CID 159309581

IUPACtert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.COc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC
InChIInChI=1S/C26H27N5O4.C22H27N5O3/c1-33-21-6-5-18(15-23(21)34-2)25(32)29-20-13-17(16-31-10-8-27-9-11-31)12-19(14-20)26-30-24-22(35-26)4-3-7-28-24;1-22(2,3)30-21(28)27-9-7-26(8-10-27)14-15-11-16(13-17(23)12-15)20-25-19-18(29-20)5-4-6-24-19/h3-7,12-15,27H,8-11,16H2,1-2H3,(H,29,32);4-6,11-13H,7-10,14,23H2,1-3H3
InChIKeyLCJCMGWOJWLZAX-UHFFFAOYSA-N
MW883.02 g/mol
LogP7.09
Rot. Bonds10

About tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide

tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide (PubChem CID 159309581) has the molecular formula C48H54N10O7 and a molecular weight of 883.02 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Nametert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide
PubChem CID159309581
Molecular FormulaC48H54N10O7
Molecular Weight883.02 g/mol
Exact Mass882.42
IUPAC Nametert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.COc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC
InChIInChI=1S/C26H27N5O4.C22H27N5O3/c1-33-21-6-5-18(15-23(21)34-2)25(32)29-20-13-17(16-31-10-8-27-9-11-31)12-19(14-20)26-30-24-22(35-26)4-3-7-28-24;1-22(2,3)30-21(28)27-9-7-26(8-10-27)14-15-11-16(13-17(23)12-15)20-25-19-18(29-20)5-4-6-24-19/h3-7,12-15,27H,8-11,16H2,1-2H3,(H,29,32);4-6,11-13H,7-10,14,23H2,1-3H3
InChIKeyLCJCMGWOJWLZAX-UHFFFAOYSA-N
XLogP7.09
TPSA199.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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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)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide?
The IUPAC name of tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide (CID 159309581) is tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide is CC(C)(C)OC(=O)N1CCN(Cc2cc(N)cc(-c3nc4ncccc4o3)c2)CC1.COc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(-c3nc4ncccc4o3)c2)cc1OC.
What is the InChIKey of tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide?
The InChIKey is LCJCMGWOJWLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4.C22H27N5O3/c1-33-21-6-5-18(15-23(21)34-2)25(32)29-20-13-17(16-31-10-8-27-9-11-31)12-19(14-20)26-30-24-22(35-26)4-3-7-28-24;1-22(2,3)30-21(28)27-9-7-26(8-10-27)14-15-11-16(13-17(23)12-15)20-25-19-18(29-20)5-4-6-24-19/h3-7,12-15,27H,8-11,16H2,1-2H3,(H,29,32);4-6,11-13H,7-10,14,23H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide?
tert-butyl 4-[[3-amino-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide has a molecular weight of 883.02 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 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)phenyl]methyl]piperazine-1-carboxylate;3,4-dimethoxy-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-5-(piperazin-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 159309581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).