3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C36H47N5O5 — CID 121294417

IUPAC3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2nc(C)cc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H47N5O5/c1-23-17-24(2)39-35(38-23)41(22-36(3,4)5)34(44)29-10-9-28(45-6)19-31(29)40-15-12-25(13-16-40)21-46-32-18-27(11-14-37-32)30(20-33(42)43)26-7-8-26/h9-11,14,17-19,25-26,30H,7-8,12-13,15-16,20-22H2,1-6H3,(H,42,43)
InChIKeyIBGVSYCBCNHZOS-UHFFFAOYSA-N
MW629.80 g/mol
LogP6.45
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294417) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294417
Molecular FormulaC36H47N5O5
Molecular Weight629.80 g/mol
Exact Mass629.36
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2nc(C)cc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H47N5O5/c1-23-17-24(2)39-35(38-23)41(22-36(3,4)5)34(44)29-10-9-28(45-6)19-31(29)40-15-12-25(13-16-40)21-46-32-18-27(11-14-37-32)30(20-33(42)43)26-7-8-26/h9-11,14,17-19,25-26,30H,7-8,12-13,15-16,20-22H2,1-6H3,(H,42,43)
InChIKeyIBGVSYCBCNHZOS-UHFFFAOYSA-N
XLogP6.45
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294417) is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2nc(C)cc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is IBGVSYCBCNHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O5/c1-23-17-24(2)39-35(38-23)41(22-36(3,4)5)34(44)29-10-9-28(45-6)19-31(29)40-15-12-25(13-16-40)21-46-32-18-27(11-14-37-32)30(20-33(42)43)26-7-8-26/h9-11,14,17-19,25-26,30H,7-8,12-13,15-16,20-22H2,1-6H3,(H,42,43).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 629.80 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).