1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride

C51H56Cl2N8O9S2 — CID 157379180

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Cl.Cl.Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12.O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12)C1CCNCC1
InChIInChI=1S/C23H22N4O3S.C17H13N3O2S.C11H19NO4.2ClH/c28-22(16-11-13-24-14-12-16)25-19-9-4-8-18-21(19)26-27-23(18)31(29,30)20-10-3-6-15-5-1-2-7-17(15)20;18-14-9-4-8-13-16(14)19-20-17(13)23(21,22)15-10-3-6-11-5-1-2-7-12(11)15;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;;/h1-10,16,24H,11-14H2,(H,25,28)(H,26,27);1-10H,18H2,(H,19,20);8H,4-7H2,1-3H3,(H,13,14);2*1H
InChIKeyOOFMDCQSLGJXEG-UHFFFAOYSA-N
MW1060.10 g/mol
LogP9.18
Rot. Bonds7

About 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride

1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride (PubChem CID 157379180) has the molecular formula C51H56Cl2N8O9S2 and a molecular weight of 1060.10 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride
PubChem CID157379180
Molecular FormulaC51H56Cl2N8O9S2
Molecular Weight1060.10 g/mol
Exact Mass1058.30
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Cl.Cl.Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12.O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12)C1CCNCC1
InChIInChI=1S/C23H22N4O3S.C17H13N3O2S.C11H19NO4.2ClH/c28-22(16-11-13-24-14-12-16)25-19-9-4-8-18-21(19)26-27-23(18)31(29,30)20-10-3-6-15-5-1-2-7-17(15)20;18-14-9-4-8-13-16(14)19-20-17(13)23(21,22)15-10-3-6-11-5-1-2-7-12(11)15;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;;/h1-10,16,24H,11-14H2,(H,25,28)(H,26,27);1-10H,18H2,(H,19,20);8H,4-7H2,1-3H3,(H,13,14);2*1H
InChIKeyOOFMDCQSLGJXEG-UHFFFAOYSA-N
XLogP9.18
TPSA259.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.10
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride (CID 157379180) is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.Cl.Cl.Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12.O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc12)C1CCNCC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride?
The InChIKey is OOFMDCQSLGJXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S.C17H13N3O2S.C11H19NO4.2ClH/c28-22(16-11-13-24-14-12-16)25-19-9-4-8-18-21(19)26-27-23(18)31(29,30)20-10-3-6-15-5-1-2-7-17(15)20;18-14-9-4-8-13-16(14)19-20-17(13)23(21,22)15-10-3-6-11-5-1-2-7-12(11)15;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;;/h1-10,16,24H,11-14H2,(H,25,28)(H,26,27);1-10H,18H2,(H,19,20);8H,4-7H2,1-3H3,(H,13,14);2*1H.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride?
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride has a molecular weight of 1060.10 g/mol, XLogP of 9.18, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;3-naphthalen-1-ylsulfonyl-2H-indazol-7-amine;N-(3-naphthalen-1-ylsulfonyl-2H-indazol-7-yl)piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 157379180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).