[4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium

C26H36FN4O4+ — CID 163476790

IUPAC[4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium
SMILES[H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)OC)nc1[NH2+]C1=CCC(C)(F)C=C1)C(C)C
InChIInChI=1S/C26H35FN4O4/c1-16(2)23(28)22-21(35-15-18-8-12-31(13-9-18)17(3)32)14-20(25(33)34-5)30-24(22)29-19-6-10-26(4,27)11-7-19/h6-7,10,14,16,18,28H,8-9,11-13,15H2,1-5H3,(H,29,30)/p+1/b28-23+
InChIKeyCBCVJDYYVXAPMG-WEMUOSSPSA-O
MW487.60 g/mol
LogP3.30
Rot. Bonds8

About [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium

[4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium (PubChem CID 163476790) has the molecular formula C26H36FN4O4+ and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium.

Molecular Properties

Compound Name[4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium
PubChem CID163476790
Molecular FormulaC26H36FN4O4+
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name[4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium
SMILES[H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)OC)nc1[NH2+]C1=CCC(C)(F)C=C1)C(C)C
InChIInChI=1S/C26H35FN4O4/c1-16(2)23(28)22-21(35-15-18-8-12-31(13-9-18)17(3)32)14-20(25(33)34-5)30-24(22)29-19-6-10-26(4,27)11-7-19/h6-7,10,14,16,18,28H,8-9,11-13,15H2,1-5H3,(H,29,30)/p+1/b28-23+
InChIKeyCBCVJDYYVXAPMG-WEMUOSSPSA-O
XLogP3.30
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium with MolForge

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Related Compounds

Methyl 5-(4-ethoxyphenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 1518528
(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665495
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898863
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900657
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 69244056
Methyl 4-[4-[[5-ethyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylate
CID 68020037
(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-(2-methoxyethoxy)benzoyl]amino]butanoic acid
CID 146208925
6-Morpholin-4-yl-3-(2-phenylethoxy)pyridine-2-carboxamide
CID 145975709
2-[(3-Methoxybenzoyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 134394591
2-[(4-fluoro-2-methylphenoxy)methyl]-N-(2-hydroxyethyl)-6-morpholin-4-ylpyridine-4-carboxamide
CID 44592136
2-Ethoxy-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]benzamide
CID 17980308
Ethyl 6-(4-methoxyanilino)-5-phenylpyridine-2-carboxylate
CID 14003686

Frequently Asked Questions

What is the IUPAC name of [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium?
The IUPAC name of [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium (CID 163476790) is [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium.
What is the SMILES notation for [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium?
The canonical SMILES for [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium is [H]/N=C(/c1c(OCC2CCN(C(C)=O)CC2)cc(C(=O)OC)nc1[NH2+]C1=CCC(C)(F)C=C1)C(C)C.
What is the InChIKey of [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium?
The InChIKey is CBCVJDYYVXAPMG-WEMUOSSPSA-O. The full InChI is InChI=1S/C26H35FN4O4/c1-16(2)23(28)22-21(35-15-18-8-12-31(13-9-18)17(3)32)14-20(25(33)34-5)30-24(22)29-19-6-10-26(4,27)11-7-19/h6-7,10,14,16,18,28H,8-9,11-13,15H2,1-5H3,(H,29,30)/p+1/b28-23+.
What are the key properties of [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium?
[4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium has a molecular weight of 487.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-acetylpiperidin-4-yl)methoxy]-6-methoxycarbonyl-3-(2-methylpropanimidoyl)-2-pyridinyl]-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)azanium is sourced from PubChem (CID 163476790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).