methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate

C31H31N5O4 — CID 25170006

IUPACmethyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1
InChIInChI=1S/C31H31N5O4/c1-19(2)24-15-21(17-32)16-26-28(24)40-30(35-26)23-9-7-22(8-10-23)29(37)33-18-20-11-13-36(14-12-20)27-6-4-5-25(34-27)31(38)39-3/h4-10,15-16,19-20H,11-14,18H2,1-3H3,(H,33,37)
InChIKeyPYFWYKUZEIGAMN-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.32
Rot. Bonds7

About methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate

methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 25170006) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate
PubChem CID25170006
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Namemethyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1
InChIInChI=1S/C31H31N5O4/c1-19(2)24-15-21(17-32)16-26-28(24)40-30(35-26)23-9-7-22(8-10-23)29(37)33-18-20-11-13-36(14-12-20)27-6-4-5-25(34-27)31(38)39-3/h4-10,15-16,19-20H,11-14,18H2,1-3H3,(H,33,37)
InChIKeyPYFWYKUZEIGAMN-UHFFFAOYSA-N
XLogP5.32
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate (CID 25170006) is methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1.
What is the InChIKey of methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is PYFWYKUZEIGAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-19(2)24-15-21(17-32)16-26-28(24)40-30(35-26)23-9-7-22(8-10-23)29(37)33-18-20-11-13-36(14-12-20)27-6-4-5-25(34-27)31(38)39-3/h4-10,15-16,19-20H,11-14,18H2,1-3H3,(H,33,37).
What are the key properties of methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate?
methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[[4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzoyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 25170006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).