N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

C26H33N4O4+ — CID 170359766

IUPACN-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C)[n+]2O)=C\C1=C\N=C\C1CCC(O)(C2CC2)CC1
InChIInChI=1S/C26H32N4O4/c1-3-34-24-14-21(27)19(13-22(24)29-25(31)23-6-4-5-17(2)30(23)33)16-28-15-18-9-11-26(32,12-10-18)20-7-8-20/h4-6,13-16,18,20,27,32H,3,7-12H2,1-2H3,(H-,29,31,33)/p+1/b27-21+
InChIKeyJQFWZECWWIBCRN-SZXQPVLSSA-O
MW465.57 g/mol
LogP3.37
Rot. Bonds7

About N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide

N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (PubChem CID 170359766) has the molecular formula C26H33N4O4+ and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
PubChem CID170359766
Molecular FormulaC26H33N4O4+
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC NameN-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C)[n+]2O)=C\C1=C\N=C\C1CCC(O)(C2CC2)CC1
InChIInChI=1S/C26H32N4O4/c1-3-34-24-14-21(27)19(13-22(24)29-25(31)23-6-4-5-17(2)30(23)33)16-28-15-18-9-11-26(32,12-10-18)20-7-8-20/h4-6,13-16,18,20,27,32H,3,7-12H2,1-2H3,(H-,29,31,33)/p+1/b27-21+
InChIKeyJQFWZECWWIBCRN-SZXQPVLSSA-O
XLogP3.37
TPSA118.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide with MolForge

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Related Compounds

6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide
CID 170355773
4-cyclopropyl-4-hydroxy-N-[(Z)-[3-[(1-hydroxy-6-methylpyridin-1-ium-2-carbonyl)amino]-6-imino-4-methoxycyclohexa-2,4-dien-1-ylidene]methyl]cyclohexane-1-carbonitrilium
CID 170359758
[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium
CID 170356215
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361364
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
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-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170356716
N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361096
N-[2-(4-cyano-4-hydroxycyclohexyl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 176755708
N-[2-(1,4-dioxaspiro[4.5]decan-8-yl)-6-ethoxyindazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 165162227
1-N-(4-ethoxyphenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980780

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide (CID 170359766) is N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is [H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(C)[n+]2O)=C\C1=C\N=C\C1CCC(O)(C2CC2)CC1.
What is the InChIKey of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
The InChIKey is JQFWZECWWIBCRN-SZXQPVLSSA-O. The full InChI is InChI=1S/C26H32N4O4/c1-3-34-24-14-21(27)19(13-22(24)29-25(31)23-6-4-5-17(2)30(23)33)16-28-15-18-9-11-26(32,12-10-18)20-7-8-20/h4-6,13-16,18,20,27,32H,3,7-12H2,1-2H3,(H-,29,31,33)/p+1/b27-21+.
What are the key properties of N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide?
N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170359766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).