methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate

C24H26N4O3 — CID 11281533

IUPACmethyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H26N4O3/c1-16-12-14-26-23(22(16)28-21(29)11-13-25)27-15-17-7-9-18(10-8-17)19-5-3-4-6-20(19)24(30)31-2/h3-4,7-10,12,14,19-20H,5-6,11,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyNQMORFTYVLNGOV-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.08
Rot. Bonds7

About methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate

methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 11281533) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate
PubChem CID11281533
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIInChI=1S/C24H26N4O3/c1-16-12-14-26-23(22(16)28-21(29)11-13-25)27-15-17-7-9-18(10-8-17)19-5-3-4-6-20(19)24(30)31-2/h3-4,7-10,12,14,19-20H,5-6,11,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyNQMORFTYVLNGOV-UHFFFAOYSA-N
XLogP4.08
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411294
Cyclopropanecarboxylic acid (5-phenylacetylamino-pyridin-2-yl)-amide
CID 655454
(S)-2-Amino-3-(4-(5-(biphenyl-4-ylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894612
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44401932
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
N-(5-Phenylacetylamino-pyridin-2-yl)-propionamide
CID 646148
N-[4-methyl-6-(propanoylamino)pyridin-3-yl]-3-phenylpropanamide
CID 647472
N-[5-(3-Phenyl-propionylamino)-pyridin-2-yl]-butyramide
CID 655072
N-[4-Methyl-5-(3-phenyl-propionylamino)-pyridin-2-yl]-isobutyramide
CID 656274
N-(4-Methyl-5-phenylacetylamino-pyridin-2-yl)-isobutyramide
CID 656326
(S)-2-amino-3-(4-(5-(cyclohexylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894403

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate (CID 11281533) is methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1.
What is the InChIKey of methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is NQMORFTYVLNGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-12-14-26-23(22(16)28-21(29)11-13-25)27-15-17-7-9-18(10-8-17)19-5-3-4-6-20(19)24(30)31-2/h3-4,7-10,12,14,19-20H,5-6,11,15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate?
methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11281533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).