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

C26H33N4O4+ — CID 170348342

IUPACN-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESNc1cc(OCC2CC2)c(NC(=O)c2cccc(C3CC3)[n+]2O)cc1/C=N/C1CCC(O)CC1
InChIInChI=1S/C26H32N4O4/c27-21-13-25(34-15-16-4-5-16)22(12-18(21)14-28-19-8-10-20(31)11-9-19)29-26(32)24-3-1-2-23(30(24)33)17-6-7-17/h1-3,12-14,16-17,19-20,27,31-33H,4-11,15H2/p+1/b28-14+
InChIKeyPOMPBOODJBTSEP-CCVNUDIWSA-O
MW465.57 g/mol
LogP3.43
Rot. Bonds8

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

N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170348342) has the molecular formula C26H33N4O4+ and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170348342
Molecular FormulaC26H33N4O4+
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC NameN-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESNc1cc(OCC2CC2)c(NC(=O)c2cccc(C3CC3)[n+]2O)cc1/C=N/C1CCC(O)CC1
InChIInChI=1S/C26H32N4O4/c27-21-13-25(34-15-16-4-5-16)22(12-18(21)14-28-19-8-10-20(31)11-9-19)29-26(32)24-3-1-2-23(30(24)33)17-6-7-17/h1-3,12-14,16-17,19-20,27,31-33H,4-11,15H2/p+1/b28-14+
InChIKeyPOMPBOODJBTSEP-CCVNUDIWSA-O
XLogP3.43
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (CID 170348342) is N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is Nc1cc(OCC2CC2)c(NC(=O)c2cccc(C3CC3)[n+]2O)cc1/C=N/C1CCC(O)CC1.
What is the InChIKey of N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is POMPBOODJBTSEP-CCVNUDIWSA-O. The full InChI is InChI=1S/C26H32N4O4/c27-21-13-25(34-15-16-4-5-16)22(12-18(21)14-28-19-8-10-20(31)11-9-19)29-26(32)24-3-1-2-23(30(24)33)17-6-7-17/h1-3,12-14,16-17,19-20,27,31-33H,4-11,15H2/p+1/b28-14+.
What are the key properties of N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170348342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).