tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate

C36H44N6O4 — CID 90005732

IUPACtert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OC(Cc5ccccc5)C5CCCN5)ccc34)cc2)CC1
InChIInChI=1S/C36H44N6O4/c1-36(2,3)46-35(44)42-31-24-28(45-32(30-11-8-18-37-30)23-25-9-6-5-7-10-25)16-17-29(31)33(39-42)38-34(43)26-12-14-27(15-13-26)41-21-19-40(4)20-22-41/h5-7,9-10,12-17,24,30,32,37H,8,11,18-23H2,1-4H3,(H,38,39,43)
InChIKeyMSKQJGXXDIXGHS-UHFFFAOYSA-N
MW624.79 g/mol
LogP5.57
Rot. Bonds8

About tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate (PubChem CID 90005732) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
PubChem CID90005732
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Nametert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OC(Cc5ccccc5)C5CCCN5)ccc34)cc2)CC1
InChIInChI=1S/C36H44N6O4/c1-36(2,3)46-35(44)42-31-24-28(45-32(30-11-8-18-37-30)23-25-9-6-5-7-10-25)16-17-29(31)33(39-42)38-34(43)26-12-14-27(15-13-26)41-21-19-40(4)20-22-41/h5-7,9-10,12-17,24,30,32,37H,8,11,18-23H2,1-4H3,(H,38,39,43)
InChIKeyMSKQJGXXDIXGHS-UHFFFAOYSA-N
XLogP5.57
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenylmethoxyethoxy)indazole-1-carboxylate
CID 70983295
tert-butyl formate;4-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxy-1,9-diazatricyclo[4.3.0.02,7]nona-2(7),3,5,8-tetraen-8-yl)benzamide
CID 174701755
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-phenylmethoxyindazole-1-carboxylate
CID 86659258
tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773530
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
tert-butyl 5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 153409888
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
N-[6-(1-benzylpiperidin-1-ium-1-yl)oxy-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 89158415
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773518
ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
CID 143531790
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
CID 122584383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate (CID 90005732) is tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate is CN1CCN(c2ccc(C(=O)Nc3nn(C(=O)OC(C)(C)C)c4cc(OC(Cc5ccccc5)C5CCCN5)ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate?
The InChIKey is MSKQJGXXDIXGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-36(2,3)46-35(44)42-31-24-28(45-32(30-11-8-18-37-30)23-25-9-6-5-7-10-25)16-17-29(31)33(39-42)38-34(43)26-12-14-27(15-13-26)41-21-19-40(4)20-22-41/h5-7,9-10,12-17,24,30,32,37H,8,11,18-23H2,1-4H3,(H,38,39,43).
What are the key properties of tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate?
tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-6-(2-phenyl-1-pyrrolidin-2-ylethoxy)indazole-1-carboxylate is sourced from PubChem (CID 90005732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).