(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C25H29N5O4 — CID 118306077

IUPAC(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOc1cccc(Oc2c(-c3cnn(C4CCNCC4)c3)ccc3c2CC[C@H](C)N3C(=O)O)n1
InChIInChI=1S/C25H29N5O4/c1-16-6-7-20-21(30(16)25(31)32)9-8-19(24(20)34-23-5-3-4-22(28-23)33-2)17-14-27-29(15-17)18-10-12-26-13-11-18/h3-5,8-9,14-16,18,26H,6-7,10-13H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKeyNBZRXJJYLYXYKN-INIZCTEOSA-N
MW463.54 g/mol
LogP4.49
Rot. Bonds5

About (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118306077) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118306077
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOc1cccc(Oc2c(-c3cnn(C4CCNCC4)c3)ccc3c2CC[C@H](C)N3C(=O)O)n1
InChIInChI=1S/C25H29N5O4/c1-16-6-7-20-21(30(16)25(31)32)9-8-19(24(20)34-23-5-3-4-22(28-23)33-2)17-14-27-29(15-17)18-10-12-26-13-11-18/h3-5,8-9,14-16,18,26H,6-7,10-13H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKeyNBZRXJJYLYXYKN-INIZCTEOSA-N
XLogP4.49
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118306077) is (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is COc1cccc(Oc2c(-c3cnn(C4CCNCC4)c3)ccc3c2CC[C@H](C)N3C(=O)O)n1.
What is the InChIKey of (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is NBZRXJJYLYXYKN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16-6-7-20-21(30(16)25(31)32)9-8-19(24(20)34-23-5-3-4-22(28-23)33-2)17-14-27-29(15-17)18-10-12-26-13-11-18/h3-5,8-9,14-16,18,26H,6-7,10-13H2,1-2H3,(H,31,32)/t16-/m0/s1.
What are the key properties of (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(6-methoxy-2-pyridinyl)oxy]-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118306077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).