tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate

C42H40N6O4 — CID 135148334

IUPACtert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)OC(C)(C)C)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H40N6O4/c1-25-32(33-9-7-11-35(26(33)2)46-39-37-30(12-15-44-39)19-28(24-49)22-45-37)8-6-10-34(25)40-47-36-20-27(18-31(21-43)38(36)51-40)23-48-16-13-29(14-17-48)41(50)52-42(3,4)5/h6-12,15,18-20,22,24,29H,13-14,16-17,23H2,1-5H3,(H,44,46)
InChIKeyQSYYWVYKOQXWTD-UHFFFAOYSA-N
MW692.82 g/mol
LogP8.70
Rot. Bonds8

About tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate

tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 135148334) has the molecular formula C42H40N6O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID135148334
Molecular FormulaC42H40N6O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Nametert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)OC(C)(C)C)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H40N6O4/c1-25-32(33-9-7-11-35(26(33)2)46-39-37-30(12-15-44-39)19-28(24-49)22-45-37)8-6-10-34(25)40-47-36-20-27(18-31(21-43)38(36)51-40)23-48-16-13-29(14-17-48)41(50)52-42(3,4)5/h6-12,15,18-20,22,24,29H,13-14,16-17,23H2,1-5H3,(H,44,46)
InChIKeyQSYYWVYKOQXWTD-UHFFFAOYSA-N
XLogP8.70
TPSA134.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate (CID 135148334) is tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate is Cc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)OC(C)(C)C)CC4)cc(C#N)c3o2)c1C.
What is the InChIKey of tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is QSYYWVYKOQXWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N6O4/c1-25-32(33-9-7-11-35(26(33)2)46-39-37-30(12-15-44-39)19-28(24-49)22-45-37)8-6-10-34(25)40-47-36-20-27(18-31(21-43)38(36)51-40)23-48-16-13-29(14-17-48)41(50)52-42(3,4)5/h6-12,15,18-20,22,24,29H,13-14,16-17,23H2,1-5H3,(H,44,46).
What are the key properties of tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate?
tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 692.82 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[7-cyano-2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 135148334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).