6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid

C54H73N16O7Si+ — CID 161295094

IUPAC6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid
SMILESCOc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2[C@H](C)CO)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O.C[C@H](CO[Si](C)(C)C(C)(C)C)C1N=NN=[N+]1c1cccc(N)n1
InChIInChI=1S/C24H28N8O3.C15H27N6OSi.C15H18N2O3/c1-14(2)31-10-9-19(28-31)17-12-18(21(35-5)11-15(17)3)24(34)26-22-8-6-7-20(25-22)23-27-29-30-32(23)16(4)13-33;1-11(10-22-23(5,6)15(2,3)4)14-18-19-20-21(14)13-9-7-8-12(16)17-13;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3/h6-12,14,16,33H,13H2,1-5H3,(H,25,26,34);7-9,11,14H,10H2,1-6H3,(H2,16,17);5-9H,1-4H3,(H,18,19)/q;+1;/t16-;11-,14?;/m11./s1
InChIKeyKODFJNVLROFUDB-HHCRFAHDSA-N
MW1086.37 g/mol
LogP10.57
Rot. Bonds17

About 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid

6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid (PubChem CID 161295094) has the molecular formula C54H73N16O7Si+ and a molecular weight of 1086.37 g/mol. Its IUPAC name is 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid
PubChem CID161295094
Molecular FormulaC54H73N16O7Si+
Molecular Weight1086.37 g/mol
Exact Mass1085.56
IUPAC Name6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid
SMILESCOc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2[C@H](C)CO)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O.C[C@H](CO[Si](C)(C)C(C)(C)C)C1N=NN=[N+]1c1cccc(N)n1
InChIInChI=1S/C24H28N8O3.C15H27N6OSi.C15H18N2O3/c1-14(2)31-10-9-19(28-31)17-12-18(21(35-5)11-15(17)3)24(34)26-22-8-6-7-20(25-22)23-27-29-30-32(23)16(4)13-33;1-11(10-22-23(5,6)15(2,3)4)14-18-19-20-21(14)13-9-7-8-12(16)17-13;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3/h6-12,14,16,33H,13H2,1-5H3,(H,25,26,34);7-9,11,14H,10H2,1-6H3,(H2,16,17);5-9H,1-4H3,(H,18,19)/q;+1;/t16-;11-,14?;/m11./s1
InChIKeyKODFJNVLROFUDB-HHCRFAHDSA-N
XLogP10.57
TPSA285.45 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.37
LogP ≤ 510.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid with MolForge

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Related Compounds

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US11008304, Example 78
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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid?
The IUPAC name of 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid (CID 161295094) is 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid?
The canonical SMILES for 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid is COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2[C@H](C)CO)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O.C[C@H](CO[Si](C)(C)C(C)(C)C)C1N=NN=[N+]1c1cccc(N)n1.
What is the InChIKey of 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid?
The InChIKey is KODFJNVLROFUDB-HHCRFAHDSA-N. The full InChI is InChI=1S/C24H28N8O3.C15H27N6OSi.C15H18N2O3/c1-14(2)31-10-9-19(28-31)17-12-18(21(35-5)11-15(17)3)24(34)26-22-8-6-7-20(25-22)23-27-29-30-32(23)16(4)13-33;1-11(10-22-23(5,6)15(2,3)4)14-18-19-20-21(14)13-9-7-8-12(16)17-13;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3/h6-12,14,16,33H,13H2,1-5H3,(H,25,26,34);7-9,11,14H,10H2,1-6H3,(H2,16,17);5-9H,1-4H3,(H,18,19)/q;+1;/t16-;11-,14?;/m11./s1.
What are the key properties of 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid?
6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid has a molecular weight of 1086.37 g/mol, XLogP of 10.57, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-5H-tetrazol-1-ium-1-yl]pyridin-2-amine;N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 161295094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).