N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide

C31H36N6O4 — CID 141482492

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCNCC5)c4)c3)c2)cc1OC
InChIInChI=1S/C31H36N6O4/c1-21(23-5-4-6-24(16-23)31(38)34-18-22-7-8-28(39-2)29(15-22)40-3)41-27-11-14-33-30(17-27)36-25-19-35-37(20-25)26-9-12-32-13-10-26/h4-8,11,14-17,19-21,26,32H,9-10,12-13,18H2,1-3H3,(H,33,36)(H,34,38)
InChIKeyMFJZKVWCENDLCM-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.03
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482492) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482492
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCNCC5)c4)c3)c2)cc1OC
InChIInChI=1S/C31H36N6O4/c1-21(23-5-4-6-24(16-23)31(38)34-18-22-7-8-28(39-2)29(15-22)40-3)41-27-11-14-33-30(17-27)36-25-19-35-37(20-25)26-9-12-32-13-10-26/h4-8,11,14-17,19-21,26,32H,9-10,12-13,18H2,1-3H3,(H,33,36)(H,34,38)
InChIKeyMFJZKVWCENDLCM-UHFFFAOYSA-N
XLogP5.03
TPSA111.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 44454671
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 141482487
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide
CID 141482504
N-[(4-methylphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 145949714
3-[1-[[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 145954622
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 145973385
4-(1-methylpiperidin-4-yl)oxy-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 132056693
(3-Ethoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621987
3-(1-methylpyrazol-4-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 127025891
6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzoyl]amino]-4-pyridinyl]oxy]-7-methoxy-N-methylnaphthalene-1-carboxamide
CID 145981675
8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155536799

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide (CID 141482492) is N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide is COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCNCC5)c4)c3)c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is MFJZKVWCENDLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-21(23-5-4-6-24(16-23)31(38)34-18-22-7-8-28(39-2)29(15-22)40-3)41-27-11-14-33-30(17-27)36-25-19-35-37(20-25)26-9-12-32-13-10-26/h4-8,11,14-17,19-21,26,32H,9-10,12-13,18H2,1-3H3,(H,33,36)(H,34,38).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 556.67 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).