4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide

C31H35N7O3 — CID 118256208

IUPAC4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
SMILESCC(=O)N1CCC(Oc2cc(-c3ccc(C(N)=O)c(N4CCN(c5ccccc5)CC4)c3)cc3[nH]nc(N)c23)CC1
InChIInChI=1S/C31H35N7O3/c1-20(39)36-11-9-24(10-12-36)41-28-19-22(17-26-29(28)30(32)35-34-26)21-7-8-25(31(33)40)27(18-21)38-15-13-37(14-16-38)23-5-3-2-4-6-23/h2-8,17-19,24H,9-16H2,1H3,(H2,33,40)(H3,32,34,35)
InChIKeyTUOISRSQGVZRJN-UHFFFAOYSA-N
MW553.67 g/mol
LogP3.63
Rot. Bonds6

About 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide

4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide (PubChem CID 118256208) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
PubChem CID118256208
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
SMILESCC(=O)N1CCC(Oc2cc(-c3ccc(C(N)=O)c(N4CCN(c5ccccc5)CC4)c3)cc3[nH]nc(N)c23)CC1
InChIInChI=1S/C31H35N7O3/c1-20(39)36-11-9-24(10-12-36)41-28-19-22(17-26-29(28)30(32)35-34-26)21-7-8-25(31(33)40)27(18-21)38-15-13-37(14-16-38)23-5-3-2-4-6-23/h2-8,17-19,24H,9-16H2,1H3,(H2,33,40)(H3,32,34,35)
InChIKeyTUOISRSQGVZRJN-UHFFFAOYSA-N
XLogP3.63
TPSA133.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide (CID 118256208) is 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide is CC(=O)N1CCC(Oc2cc(-c3ccc(C(N)=O)c(N4CCN(c5ccccc5)CC4)c3)cc3[nH]nc(N)c23)CC1.
What is the InChIKey of 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide?
The InChIKey is TUOISRSQGVZRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-20(39)36-11-9-24(10-12-36)41-28-19-22(17-26-29(28)30(32)35-34-26)21-7-8-25(31(33)40)27(18-21)38-15-13-37(14-16-38)23-5-3-2-4-6-23/h2-8,17-19,24H,9-16H2,1H3,(H2,33,40)(H3,32,34,35).
What are the key properties of 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide?
4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide has a molecular weight of 553.67 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetylpiperidin-4-yl)oxy-3-amino-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide is sourced from PubChem (CID 118256208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).