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

C37H47N5O5 — CID 121294518

IUPAC3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2nccc(C3CC3)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C37H47N5O5/c1-37(2,3)23-42(36-39-16-12-31(40-36)26-7-8-26)35(45)29-10-9-28(46-4)20-32(29)41-17-13-24(14-18-41)22-47-33-19-27(11-15-38-33)30(21-34(43)44)25-5-6-25/h9-12,15-16,19-20,24-26,30H,5-8,13-14,17-18,21-23H2,1-4H3,(H,43,44)
InChIKeyPDJQLXJZNPRTAE-UHFFFAOYSA-N
MW641.81 g/mol
LogP6.71
Rot. Bonds13

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

3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294518) has the molecular formula C37H47N5O5 and a molecular weight of 641.81 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294518
Molecular FormulaC37H47N5O5
Molecular Weight641.81 g/mol
Exact Mass641.36
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2nccc(C3CC3)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C37H47N5O5/c1-37(2,3)23-42(36-39-16-12-31(40-36)26-7-8-26)35(45)29-10-9-28(46-4)20-32(29)41-17-13-24(14-18-41)22-47-33-19-27(11-15-38-33)30(21-34(43)44)25-5-6-25/h9-12,15-16,19-20,24-26,30H,5-8,13-14,17-18,21-23H2,1-4H3,(H,43,44)
InChIKeyPDJQLXJZNPRTAE-UHFFFAOYSA-N
XLogP6.71
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294518) is 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2nccc(C3CC3)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is PDJQLXJZNPRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O5/c1-37(2,3)23-42(36-39-16-12-31(40-36)26-7-8-26)35(45)29-10-9-28(46-4)20-32(29)41-17-13-24(14-18-41)22-47-33-19-27(11-15-38-33)30(21-34(43)44)25-5-6-25/h9-12,15-16,19-20,24-26,30H,5-8,13-14,17-18,21-23H2,1-4H3,(H,43,44).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 641.81 g/mol, XLogP of 6.71, 13 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-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).