cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate

C28H39N3O4 — CID 138642783

IUPACcyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate
SMILESCOCC(NCc1ccc(C)c(/N=C(/c2cc(C)c(=O)n(C)c2)C(C)C)c1)C(=O)OC1CCCC1
InChIInChI=1S/C28H39N3O4/c1-18(2)26(22-13-20(4)27(32)31(5)16-22)30-24-14-21(12-11-19(24)3)15-29-25(17-34-6)28(33)35-23-9-7-8-10-23/h11-14,16,18,23,25,29H,7-10,15,17H2,1-6H3/b30-26+
InChIKeyWCLZYVFARVSKRH-URGPHPNLSA-N
MW481.64 g/mol
LogP4.37
Rot. Bonds10

About cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate

cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate (PubChem CID 138642783) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate.

Molecular Properties

Compound Namecyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate
PubChem CID138642783
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Namecyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate
SMILESCOCC(NCc1ccc(C)c(/N=C(/c2cc(C)c(=O)n(C)c2)C(C)C)c1)C(=O)OC1CCCC1
InChIInChI=1S/C28H39N3O4/c1-18(2)26(22-13-20(4)27(32)31(5)16-22)30-24-14-21(12-11-19(24)3)15-29-25(17-34-6)28(33)35-23-9-7-8-10-23/h11-14,16,18,23,25,29H,7-10,15,17H2,1-6H3/b30-26+
InChIKeyWCLZYVFARVSKRH-URGPHPNLSA-N
XLogP4.37
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-4-methoxybutanoate
CID 134256677
cyclopentyl 2-[[3-[[(Z,4E)-4-ethylidene-2,6-dimethyl-7-oxooct-5-en-3-ylidene]amino]-4-methylphenyl]methylamino]-4-methylpentanoate
CID 138642447
cyclopentyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248005
cyclopentyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxyethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256786
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538777
cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen
CID 145155228
cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134256697
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate
CID 139566701
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
cyclopentyl 3-methoxy-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxetan-3-ylmethyl)benzimidazol-5-yl]methylamino]propanoate
CID 137313811
cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159925279

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate?
The IUPAC name of cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate (CID 138642783) is cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate.
What is the SMILES notation for cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate?
The canonical SMILES for cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate is COCC(NCc1ccc(C)c(/N=C(/c2cc(C)c(=O)n(C)c2)C(C)C)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate?
The InChIKey is WCLZYVFARVSKRH-URGPHPNLSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18(2)26(22-13-20(4)27(32)31(5)16-22)30-24-14-21(12-11-19(24)3)15-29-25(17-34-6)28(33)35-23-9-7-8-10-23/h11-14,16,18,23,25,29H,7-10,15,17H2,1-6H3/b30-26+.
What are the key properties of cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate?
cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate has a molecular weight of 481.64 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[3-[[1-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-methylpropylidene]amino]-4-methylphenyl]methylamino]-3-methoxypropanoate is sourced from PubChem (CID 138642783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).