tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate

C49H60N10O8 — CID 157466030

IUPACtert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc([N+](=O)[O-])c3)C3CCCNC3)ccc21.Cc1ccc(CN(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)C2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31N5O4.C24H29N5O4/c1-17-7-8-18(12-23(17)30(32)33)16-28(21-6-5-11-26-15-21)20-9-10-22-19(13-20)14-27-29(22)24(31)34-25(2,3)4;1-24(2,3)33-23(30)28-22-10-9-19(13-18(22)14-26-28)27(21-8-5-11-25-15-21)16-17-6-4-7-20(12-17)29(31)32/h7-10,12-14,21,26H,5-6,11,15-16H2,1-4H3;4,6-7,9-10,12-14,21,25H,5,8,11,15-16H2,1-3H3
InChIKeyBUMKGIGFBFXVPX-UHFFFAOYSA-N
MW917.08 g/mol
LogP9.28
Rot. Bonds10

About tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate

tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (PubChem CID 157466030) has the molecular formula C49H60N10O8 and a molecular weight of 917.08 g/mol. Its IUPAC name is tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
PubChem CID157466030
Molecular FormulaC49H60N10O8
Molecular Weight917.08 g/mol
Exact Mass916.46
IUPAC Nametert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc([N+](=O)[O-])c3)C3CCCNC3)ccc21.Cc1ccc(CN(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)C2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31N5O4.C24H29N5O4/c1-17-7-8-18(12-23(17)30(32)33)16-28(21-6-5-11-26-15-21)20-9-10-22-19(13-20)14-27-29(22)24(31)34-25(2,3)4;1-24(2,3)33-23(30)28-22-10-9-19(13-18(22)14-26-28)27(21-8-5-11-25-15-21)16-17-6-4-7-20(12-17)29(31)32/h7-10,12-14,21,26H,5-6,11,15-16H2,1-4H3;4,6-7,9-10,12-14,21,25H,5,8,11,15-16H2,1-3H3
InChIKeyBUMKGIGFBFXVPX-UHFFFAOYSA-N
XLogP9.28
TPSA205.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.08
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one
CID 150421786
tert-butyl 4-(5-nitro-1-trityl-1H-indazol-3-yl)-1H-pyrazole-1-carboxylate
CID 68530714
Tert-butyl 5-[benzyl(piperidin-3-yl)amino]indazole-1-carboxylate
CID 69578773
tert-butyl 5-(4-amino-N-piperidin-3-ylanilino)indazole-1-carboxylate
CID 69579651
tert-butyl 5-(2-nitro-N-piperidin-3-ylanilino)indazole-1-carboxylate
CID 69579676
tert-butyl 5-(4-nitro-N-piperidin-3-ylanilino)indazole-1-carboxylate
CID 69580631
5-(1-Benzyl-piperidin-3-ylamino)-indazole-1-carboxylic acid tert-butyl ester
CID 70979242
Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate
CID 87898543
Tert-butyl 5-[[1-[(3-aminophenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate
CID 90119951
Tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
CID 90119953
Tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
CID 90120059
Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate
CID 90152266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (CID 157466030) is tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc([N+](=O)[O-])c3)C3CCCNC3)ccc21.Cc1ccc(CN(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)C2CCCNC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The InChIKey is BUMKGIGFBFXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4.C24H29N5O4/c1-17-7-8-18(12-23(17)30(32)33)16-28(21-6-5-11-26-15-21)20-9-10-22-19(13-20)14-27-29(22)24(31)34-25(2,3)4;1-24(2,3)33-23(30)28-22-10-9-19(13-18(22)14-26-28)27(21-8-5-11-25-15-21)16-17-6-4-7-20(12-17)29(31)32/h7-10,12-14,21,26H,5-6,11,15-16H2,1-4H3;4,6-7,9-10,12-14,21,25H,5,8,11,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate has a molecular weight of 917.08 g/mol, XLogP of 9.28, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-methyl-3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate;tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is sourced from PubChem (CID 157466030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).