N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

C25H29N3O4+2 — CID 170361364

IUPACN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cccc(C)[n+]1O)=CC(C1CCC(O)(C3CC3)CC1)=[N+]=2
InChIInChI=1S/C25H28N3O4/c1-15-4-3-5-22(28(15)31)24(29)27-21-13-17-12-19(26-20(17)14-23(21)32-2)16-8-10-25(30,11-9-16)18-6-7-18/h3-5,12-14,16,18,30H,6-11H2,1-2H3,(H,29,31)/q+1/p+1
InChIKeyUSGIQFWASXZEAL-UHFFFAOYSA-O
MW435.52 g/mol
LogP1.03
Rot. Bonds5

About N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (PubChem CID 170361364) has the molecular formula C25H29N3O4+2 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
PubChem CID170361364
Molecular FormulaC25H29N3O4+2
Molecular Weight435.52 g/mol
Exact Mass435.21
IUPAC NameN-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cccc(C)[n+]1O)=CC(C1CCC(O)(C3CC3)CC1)=[N+]=2
InChIInChI=1S/C25H28N3O4/c1-15-4-3-5-22(28(15)31)24(29)27-21-13-17-12-19(26-20(17)14-23(21)32-2)16-8-10-25(30,11-9-16)18-6-7-18/h3-5,12-14,16,18,30H,6-11H2,1-2H3,(H,29,31)/q+1/p+1
InChIKeyUSGIQFWASXZEAL-UHFFFAOYSA-O
XLogP1.03
TPSA96.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide
CID 176545141
N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 167113963
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170356716
6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide
CID 170355675
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide
CID 170351216
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
CID 170360278
6-cyclopropyl-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 156710482
N-[4-[[2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 41208294
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
6-cyclopropyl-N-[2-(4-ethynyl-4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
CID 165162117

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (CID 170361364) is N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is COc1cc2c(cc1NC(=O)c1cccc(C)[n+]1O)=CC(C1CCC(O)(C3CC3)CC1)=[N+]=2.
What is the InChIKey of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The InChIKey is USGIQFWASXZEAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N3O4/c1-15-4-3-5-22(28(15)31)24(29)27-21-13-17-12-19(26-20(17)14-23(21)32-2)16-8-10-25(30,11-9-16)18-6-7-18/h3-5,12-14,16,18,30H,6-11H2,1-2H3,(H,29,31)/q+1/p+1.
What are the key properties of N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170361364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).