2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone

C47H49N11O4 — CID 122613814

IUPAC2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc3ccc(Oc4ccc(-c5ccn[nH]5)cn4)cc3[nH]2)CC1.COC1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1
InChIInChI=1S/C24H25N5O2.C23H24N6O2/c1-30-20-9-12-29(13-10-20)16-19-4-2-17-14-21(5-6-22(17)27-19)31-24-7-3-18(15-25-24)23-8-11-26-28-23;1-16(30)29-10-8-28(9-11-29)15-19-12-17-2-4-20(13-22(17)26-19)31-23-5-3-18(14-24-23)21-6-7-25-27-21/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,28);2-7,12-14,26H,8-11,15H2,1H3,(H,25,27)
InChIKeyVVMYHBDMADUFLM-UHFFFAOYSA-N
MW831.98 g/mol
LogP7.83
Rot. Bonds11

About 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone

2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 122613814) has the molecular formula C47H49N11O4 and a molecular weight of 831.98 g/mol. Its IUPAC name is 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID122613814
Molecular FormulaC47H49N11O4
Molecular Weight831.98 g/mol
Exact Mass831.40
IUPAC Name2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc3ccc(Oc4ccc(-c5ccn[nH]5)cn4)cc3[nH]2)CC1.COC1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1
InChIInChI=1S/C24H25N5O2.C23H24N6O2/c1-30-20-9-12-29(13-10-20)16-19-4-2-17-14-21(5-6-22(17)27-19)31-24-7-3-18(15-25-24)23-8-11-26-28-23;1-16(30)29-10-8-28(9-11-29)15-19-12-17-2-4-20(13-22(17)26-19)31-23-5-3-18(14-24-23)21-6-7-25-27-21/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,28);2-7,12-14,26H,8-11,15H2,1H3,(H,25,27)
InChIKeyVVMYHBDMADUFLM-UHFFFAOYSA-N
XLogP7.83
TPSA166.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone (CID 122613814) is 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc3ccc(Oc4ccc(-c5ccn[nH]5)cn4)cc3[nH]2)CC1.COC1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1.
What is the InChIKey of 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is VVMYHBDMADUFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.C23H24N6O2/c1-30-20-9-12-29(13-10-20)16-19-4-2-17-14-21(5-6-22(17)27-19)31-24-7-3-18(15-25-24)23-8-11-26-28-23;1-16(30)29-10-8-28(9-11-29)15-19-12-17-2-4-20(13-22(17)26-19)31-23-5-3-18(14-24-23)21-6-7-25-27-21/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,28);2-7,12-14,26H,8-11,15H2,1H3,(H,25,27).
What are the key properties of 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone?
2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 831.98 g/mol, XLogP of 7.83, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxypiperidin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline;1-[4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122613814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).