2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide

C27H31N5O3 — CID 86269489

IUPAC2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide
SMILESCC(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccc(C4CCN(C)CC4)cc3)c2)cn1
InChIInChI=1S/C27H31N5O3/c1-18(2)26(33)31-27(34)30-25-9-8-23(17-29-25)35-22-10-13-28-24(16-22)21-6-4-19(5-7-21)20-11-14-32(3)15-12-20/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H2,29,30,31,33,34)
InChIKeyHVZYXMRMYSBLOJ-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.05
Rot. Bonds6

About 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide

2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide (PubChem CID 86269489) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide
PubChem CID86269489
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide
SMILESCC(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccc(C4CCN(C)CC4)cc3)c2)cn1
InChIInChI=1S/C27H31N5O3/c1-18(2)26(33)31-27(34)30-25-9-8-23(17-29-25)35-22-10-13-28-24(16-22)21-6-4-19(5-7-21)20-11-14-32(3)15-12-20/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H2,29,30,31,33,34)
InChIKeyHVZYXMRMYSBLOJ-UHFFFAOYSA-N
XLogP5.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide?
The IUPAC name of 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide (CID 86269489) is 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide?
The canonical SMILES for 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide is CC(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccc(C4CCN(C)CC4)cc3)c2)cn1.
What is the InChIKey of 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide?
The InChIKey is HVZYXMRMYSBLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-18(2)26(33)31-27(34)30-25-9-8-23(17-29-25)35-22-10-13-28-24(16-22)21-6-4-19(5-7-21)20-11-14-32(3)15-12-20/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H2,29,30,31,33,34).
What are the key properties of 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide?
2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide has a molecular weight of 473.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-[[2-[4-(1-methylpiperidin-4-yl)phenyl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]propanamide is sourced from PubChem (CID 86269489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).