methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate

C38H37N5O5 — CID 68787823

IUPACmethyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6cc(C)ccc6OC(C)C)cn5)CC4)cc3)oc12
InChIInChI=1S/C38H37N5O5/c1-23(2)47-33-11-5-24(3)17-30(33)29-10-12-34(40-22-29)43-15-13-25(14-16-43)21-41-36(44)27-6-8-28(9-7-27)37-42-32-19-26(20-39)18-31(35(32)48-37)38(45)46-4/h5-12,17-19,22-23,25H,13-16,21H2,1-4H3,(H,41,44)
InChIKeyLWERONMAWHBDFV-UHFFFAOYSA-N
MW643.74 g/mol
LogP6.96
Rot. Bonds9

About methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate

methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate (PubChem CID 68787823) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate
PubChem CID68787823
Molecular FormulaC38H37N5O5
Molecular Weight643.74 g/mol
Exact Mass643.28
IUPAC Namemethyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6cc(C)ccc6OC(C)C)cn5)CC4)cc3)oc12
InChIInChI=1S/C38H37N5O5/c1-23(2)47-33-11-5-24(3)17-30(33)29-10-12-34(40-22-29)43-15-13-25(14-16-43)21-41-36(44)27-6-8-28(9-7-27)37-42-32-19-26(20-39)18-31(35(32)48-37)38(45)46-4/h5-12,17-19,22-23,25H,13-16,21H2,1-4H3,(H,41,44)
InChIKeyLWERONMAWHBDFV-UHFFFAOYSA-N
XLogP6.96
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate (CID 68787823) is methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate is COC(=O)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6cc(C)ccc6OC(C)C)cn5)CC4)cc3)oc12.
What is the InChIKey of methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate?
The InChIKey is LWERONMAWHBDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5/c1-23(2)47-33-11-5-24(3)17-30(33)29-10-12-34(40-22-29)43-15-13-25(14-16-43)21-41-36(44)27-6-8-28(9-7-27)37-42-32-19-26(20-39)18-31(35(32)48-37)38(45)46-4/h5-12,17-19,22-23,25H,13-16,21H2,1-4H3,(H,41,44).
What are the key properties of methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate?
methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate has a molecular weight of 643.74 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 68787823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).