N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol

C47H62N10O6 — CID 167651102

IUPACN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol
SMILESCC1CCC(C)(O)CC1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N(C)C)[n+]1[O-].Cc1cccc(C(=O)Nc2cc3cn[nH]c3cc2N(C)C)[n+]1[O-]
InChIInChI=1S/C23H29N5O3.C16H17N5O2.C8H16O/c1-15-6-5-7-20(28(15)31)22(29)24-19-12-16-14-27(17-8-10-23(2,30)11-9-17)25-18(16)13-21(19)26(3)4;1-10-5-4-6-14(21(10)23)16(22)18-13-7-11-9-17-19-12(11)8-15(13)20(2)3;1-7-3-5-8(2,9)6-4-7/h5-7,12-14,17,30H,8-11H2,1-4H3,(H,24,29);4-9H,1-3H3,(H,17,19)(H,18,22);7,9H,3-6H2,1-2H3
InChIKeyQPCVTHCSIFBRCM-UHFFFAOYSA-N
MW863.08 g/mol
LogP6.93
Rot. Bonds7

About N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol

N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol (PubChem CID 167651102) has the molecular formula C47H62N10O6 and a molecular weight of 863.08 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol
PubChem CID167651102
Molecular FormulaC47H62N10O6
Molecular Weight863.08 g/mol
Exact Mass862.49
IUPAC NameN-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol
SMILESCC1CCC(C)(O)CC1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N(C)C)[n+]1[O-].Cc1cccc(C(=O)Nc2cc3cn[nH]c3cc2N(C)C)[n+]1[O-]
InChIInChI=1S/C23H29N5O3.C16H17N5O2.C8H16O/c1-15-6-5-7-20(28(15)31)22(29)24-19-12-16-14-27(17-8-10-23(2,30)11-9-17)25-18(16)13-21(19)26(3)4;1-10-5-4-6-14(21(10)23)16(22)18-13-7-11-9-17-19-12(11)8-15(13)20(2)3;1-7-3-5-8(2,9)6-4-7/h5-7,12-14,17,30H,8-11H2,1-4H3,(H,24,29);4-9H,1-3H3,(H,17,19)(H,18,22);7,9H,3-6H2,1-2H3
InChIKeyQPCVTHCSIFBRCM-UHFFFAOYSA-N
XLogP6.93
TPSA205.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol?
The IUPAC name of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol (CID 167651102) is N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol?
The canonical SMILES for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol is CC1CCC(C)(O)CC1.Cc1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2N(C)C)[n+]1[O-].Cc1cccc(C(=O)Nc2cc3cn[nH]c3cc2N(C)C)[n+]1[O-].
What is the InChIKey of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol?
The InChIKey is QPCVTHCSIFBRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.C16H17N5O2.C8H16O/c1-15-6-5-7-20(28(15)31)22(29)24-19-12-16-14-27(17-8-10-23(2,30)11-9-17)25-18(16)13-21(19)26(3)4;1-10-5-4-6-14(21(10)23)16(22)18-13-7-11-9-17-19-12(11)8-15(13)20(2)3;1-7-3-5-8(2,9)6-4-7/h5-7,12-14,17,30H,8-11H2,1-4H3,(H,24,29);4-9H,1-3H3,(H,17,19)(H,18,22);7,9H,3-6H2,1-2H3.
What are the key properties of N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol?
N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol has a molecular weight of 863.08 g/mol, XLogP of 6.93, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-(4-hydroxy-4-methylcyclohexyl)indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;N-[6-(dimethylamino)-1H-indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide;1,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 167651102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).