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

C25H30N4O4+2 — CID 170359758

IUPAC4-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
SMILES[H]/N=C1\C=C(OC)C(NC(=O)c2cccc(C)[n+]2O)=C\C1=C\[N+]#CC1CCC(O)(C2CC2)CC1
InChIInChI=1S/C25H29N4O4/c1-16-4-3-5-22(29(16)32)24(30)28-21-12-18(20(26)13-23(21)33-2)15-27-14-17-8-10-25(31,11-9-17)19-6-7-19/h3-5,12-13,15,17,19,26,31H,6-11H2,1-2H3,(H-,28,30,32)/q+1/p+1/b18-15-,26-20+
InChIKeyZKXKSPIGTQRJOT-RXGFOIFJSA-O
MW450.54 g/mol
LogP3.25
Rot. Bonds4

About 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

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 (PubChem CID 170359758) has the molecular formula C25H30N4O4+2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID170359758
Molecular FormulaC25H30N4O4+2
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name4-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
SMILES[H]/N=C1\C=C(OC)C(NC(=O)c2cccc(C)[n+]2O)=C\C1=C\[N+]#CC1CCC(O)(C2CC2)CC1
InChIInChI=1S/C25H29N4O4/c1-16-4-3-5-22(29(16)32)24(30)28-21-12-18(20(26)13-23(21)33-2)15-27-14-17-8-10-25(31,11-9-17)19-6-7-19/h3-5,12-13,15,17,19,26,31H,6-11H2,1-2H3,(H-,28,30,32)/q+1/p+1/b18-15-,26-20+
InChIKeyZKXKSPIGTQRJOT-RXGFOIFJSA-O
XLogP3.25
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 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 with MolForge

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Related Compounds

N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium
CID 170349455
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
[(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
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
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170356716
N-[4-amino-5-(cyclohexyliminomethyl)-2-methoxyphenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 167113963
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-(cyclopropylmethoxy)phenyl]-6-(dimethylamino)-1-hydroxypyridin-1-ium-2-carboxamide
CID 170351216
N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide
CID 155449530
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxybenzamide
CID 65119825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\C=C(OC)C(NC(=O)c2cccc(C)[n+]2O)=C\C1=C\[N+]#CC1CCC(O)(C2CC2)CC1.
What is the InChIKey of 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?
The InChIKey is ZKXKSPIGTQRJOT-RXGFOIFJSA-O. The full InChI is InChI=1S/C25H29N4O4/c1-16-4-3-5-22(29(16)32)24(30)28-21-12-18(20(26)13-23(21)33-2)15-27-14-17-8-10-25(31,11-9-17)19-6-7-19/h3-5,12-13,15,17,19,26,31H,6-11H2,1-2H3,(H-,28,30,32)/q+1/p+1/b18-15-,26-20+.
What are the key properties of 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?
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 has a molecular weight of 450.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170359758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).