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

C26H31N4O4+ — CID 170354739

IUPACN-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESC#CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C4CC4)[n+]3O)c(OCC)cc2N)CC1
InChIInChI=1S/C26H30N4O4/c1-3-26(32)12-10-19(11-13-26)28-16-18-14-21(24(34-4-2)15-20(18)27)29-25(31)23-7-5-6-22(30(23)33)17-8-9-17/h1,5-7,14-17,19,27,31-33H,4,8-13H2,2H3/p+1/b28-16+
InChIKeyVWIVTMBXVOHUJX-LQKURTRISA-O
MW463.56 g/mol
LogP3.05
Rot. Bonds7

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

N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170354739) has the molecular formula C26H31N4O4+ and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170354739
Molecular FormulaC26H31N4O4+
Molecular Weight463.56 g/mol
Exact Mass463.23
IUPAC NameN-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESC#CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C4CC4)[n+]3O)c(OCC)cc2N)CC1
InChIInChI=1S/C26H30N4O4/c1-3-26(32)12-10-19(11-13-26)28-16-18-14-21(24(34-4-2)15-20(18)27)29-25(31)23-7-5-6-22(30(23)33)17-8-9-17/h1,5-7,14-17,19,27,31-33H,4,8-13H2,2H3/p+1/b28-16+
InChIKeyVWIVTMBXVOHUJX-LQKURTRISA-O
XLogP3.05
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (CID 170354739) is N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is C#CC1(O)CCC(/N=C/c2cc(NC(=O)c3cccc(C4CC4)[n+]3O)c(OCC)cc2N)CC1.
What is the InChIKey of N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is VWIVTMBXVOHUJX-LQKURTRISA-O. The full InChI is InChI=1S/C26H30N4O4/c1-3-26(32)12-10-19(11-13-26)28-16-18-14-21(24(34-4-2)15-20(18)27)29-25(31)23-7-5-6-22(30(23)33)17-8-9-17/h1,5-7,14-17,19,27,31-33H,4,8-13H2,2H3/p+1/b28-16+.
What are the key properties of N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170354739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).