methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C27H29N5O4 — CID 158530589

IUPACmethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2)cc1C(N)=O
InChIInChI=1S/C27H29N5O4/c1-36-25(34)16-23-22(26(29)35)18-32(30-23)27(9-12-28)10-13-31(14-11-27)17-19-7-8-21(24(33)15-19)20-5-3-2-4-6-20/h2-8,15,18,33H,9-11,13-14,16-17H2,1H3,(H2,29,35)
InChIKeyPTHGVMJFZNYNCR-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.98
Rot. Bonds8

About methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 158530589) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID158530589
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Namemethyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESCOC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2)cc1C(N)=O
InChIInChI=1S/C27H29N5O4/c1-36-25(34)16-23-22(26(29)35)18-32(30-23)27(9-12-28)10-13-31(14-11-27)17-19-7-8-21(24(33)15-19)20-5-3-2-4-6-20/h2-8,15,18,33H,9-11,13-14,16-17H2,1H3,(H2,29,35)
InChIKeyPTHGVMJFZNYNCR-UHFFFAOYSA-N
XLogP2.98
TPSA134.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 158530589) is methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is COC(=O)Cc1nn(C2(CC#N)CCN(Cc3ccc(-c4ccccc4)c(O)c3)CC2)cc1C(N)=O.
What is the InChIKey of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is PTHGVMJFZNYNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-36-25(34)16-23-22(26(29)35)18-32(30-23)27(9-12-28)10-13-31(14-11-27)17-19-7-8-21(24(33)15-19)20-5-3-2-4-6-20/h2-8,15,18,33H,9-11,13-14,16-17H2,1H3,(H2,29,35).
What are the key properties of methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 487.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-1-[(3-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158530589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).