3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C33H40N4O5 — CID 121294793

IUPAC3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(c2ccccn2)C(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C33H40N4O5/c1-22(2)37(30-6-4-5-14-34-30)33(40)27-10-9-26(41-3)19-29(27)36-16-12-23(13-17-36)21-42-31-18-25(11-15-35-31)28(20-32(38)39)24-7-8-24/h4-6,9-11,14-15,18-19,22-24,28H,7-8,12-13,16-17,20-21H2,1-3H3,(H,38,39)
InChIKeyNJMPQIWWRNVIJY-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.80
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294793) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294793
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(c2ccccn2)C(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C33H40N4O5/c1-22(2)37(30-6-4-5-14-34-30)33(40)27-10-9-26(41-3)19-29(27)36-16-12-23(13-17-36)21-42-31-18-25(11-15-35-31)28(20-32(38)39)24-7-8-24/h4-6,9-11,14-15,18-19,22-24,28H,7-8,12-13,16-17,20-21H2,1-3H3,(H,38,39)
InChIKeyNJMPQIWWRNVIJY-UHFFFAOYSA-N
XLogP5.80
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294793) is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(c2ccccn2)C(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is NJMPQIWWRNVIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-22(2)37(30-6-4-5-14-34-30)33(40)27-10-9-26(41-3)19-29(27)36-16-12-23(13-17-36)21-42-31-18-25(11-15-35-31)28(20-32(38)39)24-7-8-24/h4-6,9-11,14-15,18-19,22-24,28H,7-8,12-13,16-17,20-21H2,1-3H3,(H,38,39).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 572.71 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).