N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H36N6O2 — CID 59577361

IUPACN-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H36N6O2/c1-36-13-15-37(16-14-36)25-8-9-26(29(21-25)32-24-11-17-39-18-12-24)31(38)33-30-27-20-23(7-10-28(27)34-35-30)19-22-5-3-2-4-6-22/h2-10,20-21,24,32H,11-19H2,1H3,(H2,33,34,35,38)
InChIKeyJBRATJAZJLQBMD-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.75
Rot. Bonds7

About N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 59577361) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID59577361
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC NameN-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H36N6O2/c1-36-13-15-37(16-14-36)25-8-9-26(29(21-25)32-24-11-17-39-18-12-24)31(38)33-30-27-20-23(7-10-28(27)34-35-30)19-22-5-3-2-4-6-22/h2-10,20-21,24,32H,11-19H2,1H3,(H2,33,34,35,38)
InChIKeyJBRATJAZJLQBMD-UHFFFAOYSA-N
XLogP4.75
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 59577361) is N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is JBRATJAZJLQBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-36-13-15-37(16-14-36)25-8-9-26(29(21-25)32-24-11-17-39-18-12-24)31(38)33-30-27-20-23(7-10-28(27)34-35-30)19-22-5-3-2-4-6-22/h2-10,20-21,24,32H,11-19H2,1H3,(H2,33,34,35,38).
What are the key properties of N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 524.67 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59577361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).