3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C36H42N4O5 — CID 121294307

IUPAC3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C#N)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C36H42N4O5/c1-36(2,23-37)24-40(33-9-4-5-16-38-33)35(43)30-13-12-28(44-3)20-32(30)39-17-14-25(15-18-39)22-45-29-8-6-7-27(19-29)31(21-34(41)42)26-10-11-26/h4-9,12-13,16,19-20,25-26,31H,10-11,14-15,17-18,21-22,24H2,1-3H3,(H,41,42)
InChIKeyKNOIONNTORPZTC-UHFFFAOYSA-N
MW610.76 g/mol
LogP6.55
Rot. Bonds13

About 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 121294307) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID121294307
Molecular FormulaC36H42N4O5
Molecular Weight610.76 g/mol
Exact Mass610.32
IUPAC Name3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C#N)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C36H42N4O5/c1-36(2,23-37)24-40(33-9-4-5-16-38-33)35(43)30-13-12-28(44-3)20-32(30)39-17-14-25(15-18-39)22-45-29-8-6-7-27(19-29)31(21-34(41)42)26-10-11-26/h4-9,12-13,16,19-20,25-26,31H,10-11,14-15,17-18,21-22,24H2,1-3H3,(H,41,42)
InChIKeyKNOIONNTORPZTC-UHFFFAOYSA-N
XLogP6.55
TPSA115.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 121294307) is 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(CC(C)(C)C#N)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is KNOIONNTORPZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-36(2,23-37)24-40(33-9-4-5-16-38-33)35(43)30-13-12-28(44-3)20-32(30)39-17-14-25(15-18-39)22-45-29-8-6-7-27(19-29)31(21-34(41)42)26-10-11-26/h4-9,12-13,16,19-20,25-26,31H,10-11,14-15,17-18,21-22,24H2,1-3H3,(H,41,42).
What are the key properties of 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 610.76 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-[(2-cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).