N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide

C28H38N5O4+ — CID 170351216

IUPACN-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCN(C)c1cccc(C(=O)Nc2cc(/C=N/C3CCC(O)(C4CC4)CC3)c(N)cc2OCC2CC2)[n+]1O
InChIInChI=1S/C28H37N5O4/c1-32(2)26-5-3-4-24(33(26)36)27(34)31-23-14-19(22(29)15-25(23)37-17-18-6-7-18)16-30-21-10-12-28(35,13-11-21)20-8-9-20/h3-5,14-16,18,20-21,29,34-36H,6-13,17H2,1-2H3/p+1/b30-16+
InChIKeyNQUHMOPIBDSTLA-OKCVXOCRSA-O
MW508.64 g/mol
LogP3.40
Rot. Bonds9

About N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide

N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170351216) has the molecular formula C28H38N5O4+ and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170351216
Molecular FormulaC28H38N5O4+
Molecular Weight508.64 g/mol
Exact Mass508.29
IUPAC NameN-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCN(C)c1cccc(C(=O)Nc2cc(/C=N/C3CCC(O)(C4CC4)CC3)c(N)cc2OCC2CC2)[n+]1O
InChIInChI=1S/C28H37N5O4/c1-32(2)26-5-3-4-24(33(26)36)27(34)31-23-14-19(22(29)15-25(23)37-17-18-6-7-18)16-30-21-10-12-28(35,13-11-21)20-8-9-20/h3-5,14-16,18,20-21,29,34-36H,6-13,17H2,1-2H3/p+1/b30-16+
InChIKeyNQUHMOPIBDSTLA-OKCVXOCRSA-O
XLogP3.40
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170348342
N-[4-amino-2-ethoxy-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170359632
N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170354739
N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361096
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 167113963
N-[4-amino-2-(dimethylamino)-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-(1,1-difluoroethyl)-1-hydroxypyridin-1-ium-2-carboxamide
CID 170349731
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide
CID 170362921
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
N-[4-amino-2-(cyclopropylmethoxy)-5-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]iminomethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537038
4-amino-N-(1-cyclopropyl-2-oxo-3-pyridinyl)-2-methoxy-5-[(4-propylcyclohexyl)iminomethyl]benzamide;ethane
CID 177065302
6-(dimethylamino)-1-hydroxy-N-[2-(4-hydroxycyclohexyl)-6-methoxyindazol-5-yl]pyridin-1-ium-2-carboxamide
CID 170360278

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide (CID 170351216) is N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide is CN(C)c1cccc(C(=O)Nc2cc(/C=N/C3CCC(O)(C4CC4)CC3)c(N)cc2OCC2CC2)[n+]1O.
What is the InChIKey of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is NQUHMOPIBDSTLA-OKCVXOCRSA-O. The full InChI is InChI=1S/C28H37N5O4/c1-32(2)26-5-3-4-24(33(26)36)27(34)31-23-14-19(22(29)15-25(23)37-17-18-6-7-18)16-30-21-10-12-28(35,13-11-21)20-8-9-20/h3-5,14-16,18,20-21,29,34-36H,6-13,17H2,1-2H3/p+1/b30-16+.
What are the key properties of N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170351216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).