3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide

C32H32N6O2 — CID 135331328

IUPAC3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C32H32N6O2/c1-22-7-8-25(15-31(22)40-30-6-4-5-24-9-10-33-19-29(24)30)32(39)35-26-16-27(37-13-11-36(3)12-14-37)18-28(17-26)38-20-23(2)34-21-38/h4-10,15-21H,11-14H2,1-3H3,(H,35,39)
InChIKeyAFTCBZMZKYOMRS-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.83
Rot. Bonds6

About 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide

3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 135331328) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID135331328
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C32H32N6O2/c1-22-7-8-25(15-31(22)40-30-6-4-5-24-9-10-33-19-29(24)30)32(39)35-26-16-27(37-13-11-36(3)12-14-37)18-28(17-26)38-20-23(2)34-21-38/h4-10,15-21H,11-14H2,1-3H3,(H,35,39)
InChIKeyAFTCBZMZKYOMRS-UHFFFAOYSA-N
XLogP5.83
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 56
CID 23646934
TLX agonist 10
CID 162679531
2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide
CID 3728297
4-(4-(6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-ylamino)-2-methylphenoxy)-N-neopentylbenzamide
CID 44426288
4-(2-methyl-4-(6-(pyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)-N-neopentylbenzamide
CID 44426289
N-(3-isopropylphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 44440291
N-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-phenoxybenzamide
CID 46929644

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 135331328) is 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4cccc5ccncc45)c3)cc(N3CCN(C)CC3)c2)cn1.
What is the InChIKey of 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is AFTCBZMZKYOMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-22-7-8-25(15-31(22)40-30-6-4-5-24-9-10-33-19-29(24)30)32(39)35-26-16-27(37-13-11-36(3)12-14-37)18-28(17-26)38-20-23(2)34-21-38/h4-10,15-21H,11-14H2,1-3H3,(H,35,39).
What are the key properties of 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?
3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 532.65 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-8-yloxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 135331328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).