3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid

C31H35N5O3 — CID 175272016

IUPAC3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid
SMILESCc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(CCC(=O)O)c4ccccc4c3=O)C2)cn1
InChIInChI=1S/C31H35N5O3/c1-22-9-10-26(17-33-22)34-14-5-6-27(21-34)36(18-24-11-13-32-23(2)16-24)20-25-19-35(15-12-30(37)38)29-8-4-3-7-28(29)31(25)39/h3-4,7-11,13,16-17,19,27H,5-6,12,14-15,18,20-21H2,1-2H3,(H,37,38)/t27-/m0/s1
InChIKeyROQNCTSDXFWGEX-MHZLTWQESA-N
MW525.65 g/mol
LogP4.55
Rot. Bonds9

About 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid

3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid (PubChem CID 175272016) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid
PubChem CID175272016
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid
SMILESCc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(CCC(=O)O)c4ccccc4c3=O)C2)cn1
InChIInChI=1S/C31H35N5O3/c1-22-9-10-26(17-33-22)34-14-5-6-27(21-34)36(18-24-11-13-32-23(2)16-24)20-25-19-35(15-12-30(37)38)29-8-4-3-7-28(29)31(25)39/h3-4,7-11,13,16-17,19,27H,5-6,12,14-15,18,20-21H2,1-2H3,(H,37,38)/t27-/m0/s1
InChIKeyROQNCTSDXFWGEX-MHZLTWQESA-N
XLogP4.55
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid (CID 175272016) is 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(CCC(=O)O)c4ccccc4c3=O)C2)cn1.
What is the InChIKey of 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid?
The InChIKey is ROQNCTSDXFWGEX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N5O3/c1-22-9-10-26(17-33-22)34-14-5-6-27(21-34)36(18-24-11-13-32-23(2)16-24)20-25-19-35(15-12-30(37)38)29-8-4-3-7-28(29)31(25)39/h3-4,7-11,13,16-17,19,27H,5-6,12,14-15,18,20-21H2,1-2H3,(H,37,38)/t27-/m0/s1.
What are the key properties of 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid?
3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid has a molecular weight of 525.65 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-1-yl]propanoic acid is sourced from PubChem (CID 175272016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).