N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

C27H35N4O3+ — CID 170361096

IUPACN-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCCOc1cc(N)c(/C=N/C2CCC(C3CC3)CC2)cc1NC(=O)c1cccc(C2CC2)[n+]1O
InChIInChI=1S/C27H34N4O3/c1-2-34-26-15-22(28)20(16-29-21-12-10-18(11-13-21)17-6-7-17)14-23(26)30-27(32)25-5-3-4-24(31(25)33)19-8-9-19/h3-5,14-19,21,28,32-33H,2,6-13H2,1H3/p+1/b29-16+
InChIKeySTHFQLQVNLZXCL-MUFRIFMGSA-O
MW463.60 g/mol
LogP4.71
Rot. Bonds8

About N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170361096) has the molecular formula C27H35N4O3+ and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170361096
Molecular FormulaC27H35N4O3+
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC NameN-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCCOc1cc(N)c(/C=N/C2CCC(C3CC3)CC2)cc1NC(=O)c1cccc(C2CC2)[n+]1O
InChIInChI=1S/C27H34N4O3/c1-2-34-26-15-22(28)20(16-29-21-12-10-18(11-13-21)17-6-7-17)14-23(26)30-27(32)25-5-3-4-24(31(25)33)19-8-9-19/h3-5,14-19,21,28,32-33H,2,6-13H2,1H3/p+1/b29-16+
InChIKeySTHFQLQVNLZXCL-MUFRIFMGSA-O
XLogP4.71
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (CID 170361096) is N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is CCOc1cc(N)c(/C=N/C2CCC(C3CC3)CC2)cc1NC(=O)c1cccc(C2CC2)[n+]1O.
What is the InChIKey of N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is STHFQLQVNLZXCL-MUFRIFMGSA-O. The full InChI is InChI=1S/C27H34N4O3/c1-2-34-26-15-22(28)20(16-29-21-12-10-18(11-13-21)17-6-7-17)14-23(26)30-27(32)25-5-3-4-24(31(25)33)19-8-9-19/h3-5,14-19,21,28,32-33H,2,6-13H2,1H3/p+1/b29-16+.
What are the key properties of N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170361096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).