tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen

C25H35N5O3 — CID 143370372

IUPACtert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
SMILESCC(=O)Nc1ccc(N2CCCC(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)C2)cc1.[H][H].[H][H]
InChIInChI=1S/C25H31N5O3.2H2/c1-17(31)27-19-7-10-22(11-8-19)29-13-5-6-21(16-29)28-20-9-12-23-18(14-20)15-26-30(23)24(32)33-25(2,3)4;;/h7-12,14-15,21,28H,5-6,13,16H2,1-4H3,(H,27,31);2*1H
InChIKeyQDOPKJBTTAGDJD-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen

tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen (PubChem CID 143370372) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
PubChem CID143370372
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Nametert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen
SMILESCC(=O)Nc1ccc(N2CCCC(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)C2)cc1.[H][H].[H][H]
InChIInChI=1S/C25H31N5O3.2H2/c1-17(31)27-19-7-10-22(11-8-19)29-13-5-6-21(16-29)28-20-9-12-23-18(14-20)15-26-30(23)24(32)33-25(2,3)4;;/h7-12,14-15,21,28H,5-6,13,16H2,1-4H3,(H,27,31);2*1H
InChIKeyQDOPKJBTTAGDJD-UHFFFAOYSA-N
XLogP5.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[[1-[4-[(1-fluoro-1-fluorooxyethyl)sulfanylamino]phenyl]piperidin-3-yl]amino]indazole-1-carboxylate
CID 143370581
tert-butyl 5-[(1-benzylpiperidin-3-yl)amino]indazole-1-carboxylate
CID 70979242
tert-butyl 5-[[(3S)-piperidin-3-yl]amino]indazole-1-carboxylate
CID 97056352
CID 87898542
CID 87898542
tert-butyl 6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indazole-1-carboxylate
CID 171615105
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 5-[[4-(3-acetamidoanilino)-5-fluoropyrimidin-2-yl]amino]indazole-1-carboxylate
CID 134566075
(2S)-2-[(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylic acid
CID 68673381
(2S)-2-[(R)-(3,4-dichlorophenyl)-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]carbamoyloxy]methyl]piperidine-1-carboxylate
CID 86648008
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen (CID 143370372) is tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen is CC(=O)Nc1ccc(N2CCCC(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)C2)cc1.[H][H].[H][H].
What is the InChIKey of tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen?
The InChIKey is QDOPKJBTTAGDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3.2H2/c1-17(31)27-19-7-10-22(11-8-19)29-13-5-6-21(16-29)28-20-9-12-23-18(14-20)15-26-30(23)24(32)33-25(2,3)4;;/h7-12,14-15,21,28H,5-6,13,16H2,1-4H3,(H,27,31);2*1H.
What are the key properties of tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen?
tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen has a molecular weight of 453.59 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(4-acetamidophenyl)piperidin-3-yl]amino]indazole-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143370372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).