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

C35H45N5O5 — CID 121294791

IUPAC3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1cc(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c(C(=O)N(CC(C)(C)C)c2cccc(C)n2)cn1
InChIInChI=1S/C35H45N5O5/c1-23-7-6-8-30(38-23)40(22-35(2,3)4)34(43)28-20-37-31(44-5)19-29(28)39-15-12-24(13-16-39)21-45-32-17-26(11-14-36-32)27(18-33(41)42)25-9-10-25/h6-8,11,14,17,19-20,24-25,27H,9-10,12-13,15-16,18,21-22H2,1-5H3,(H,41,42)
InChIKeyONPLQBKFEWDYFU-UHFFFAOYSA-N
MW615.78 g/mol
LogP6.15
Rot. Bonds12

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

3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294791) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294791
Molecular FormulaC35H45N5O5
Molecular Weight615.78 g/mol
Exact Mass615.34
IUPAC Name3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1cc(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c(C(=O)N(CC(C)(C)C)c2cccc(C)n2)cn1
InChIInChI=1S/C35H45N5O5/c1-23-7-6-8-30(38-23)40(22-35(2,3)4)34(43)28-20-37-31(44-5)19-29(28)39-15-12-24(13-16-39)21-45-32-17-26(11-14-36-32)27(18-33(41)42)25-9-10-25/h6-8,11,14,17,19-20,24-25,27H,9-10,12-13,15-16,18,21-22H2,1-5H3,(H,41,42)
InChIKeyONPLQBKFEWDYFU-UHFFFAOYSA-N
XLogP6.15
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]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-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294791) is 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1cc(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c(C(=O)N(CC(C)(C)C)c2cccc(C)n2)cn1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is ONPLQBKFEWDYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-23-7-6-8-30(38-23)40(22-35(2,3)4)34(43)28-20-37-31(44-5)19-29(28)39-15-12-24(13-16-39)21-45-32-17-26(11-14-36-32)27(18-33(41)42)25-9-10-25/h6-8,11,14,17,19-20,24-25,27H,9-10,12-13,15-16,18,21-22H2,1-5H3,(H,41,42).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 615.78 g/mol, XLogP of 6.15, 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-[5-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-2-methoxy-4-pyridinyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).