[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate

C57H72N10O4 — CID 142173569

IUPAC[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate
SMILESC=C(OCC)C1=C(CCC)N=C(N)/C(=C\NCOC(=O)C2=C(CCC)N=C(N)/C(=C\NCCC(=O)C3=C(CCC)N=C(N)/C(=C\N)C3c3ccccc3CC)C2c2ccccc2N)C1c1ccccc1C
InChIInChI=1S/C57H72N10O4/c1-8-19-44-48(35(7)70-12-5)49(37-24-15-13-22-34(37)6)42(56(62)65-44)32-64-33-71-57(69)53-46(21-10-3)67-55(61)41(51(53)39-26-17-18-27-43(39)59)31-63-29-28-47(68)52-45(20-9-2)66-54(60)40(30-58)50(52)38-25-16-14-23-36(38)11-4/h13-18,22-27,30-32,49-51,63-64H,7-12,19-21,28-29,33,58-59H2,1-6H3,(H2,60,66)(H2,61,67)(H2,62,65)/b40-30-,41-31-,42-32-
InChIKeyXSIKDVQUBYOIFX-WKINRLNFSA-N
MW961.27 g/mol
LogP8.87
Rot. Bonds22

About [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate

[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate (PubChem CID 142173569) has the molecular formula C57H72N10O4 and a molecular weight of 961.27 g/mol. Its IUPAC name is [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate
PubChem CID142173569
Molecular FormulaC57H72N10O4
Molecular Weight961.27 g/mol
Exact Mass960.57
IUPAC Name[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate
SMILESC=C(OCC)C1=C(CCC)N=C(N)/C(=C\NCOC(=O)C2=C(CCC)N=C(N)/C(=C\NCCC(=O)C3=C(CCC)N=C(N)/C(=C\N)C3c3ccccc3CC)C2c2ccccc2N)C1c1ccccc1C
InChIInChI=1S/C57H72N10O4/c1-8-19-44-48(35(7)70-12-5)49(37-24-15-13-22-34(37)6)42(56(62)65-44)32-64-33-71-57(69)53-46(21-10-3)67-55(61)41(51(53)39-26-17-18-27-43(39)59)31-63-29-28-47(68)52-45(20-9-2)66-54(60)40(30-58)50(52)38-25-16-14-23-36(38)11-4/h13-18,22-27,30-32,49-51,63-64H,7-12,19-21,28-29,33,58-59H2,1-6H3,(H2,60,66)(H2,61,67)(H2,62,65)/b40-30-,41-31-,42-32-
InChIKeyXSIKDVQUBYOIFX-WKINRLNFSA-N
XLogP8.87
TPSA243.84 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.27
LogP ≤ 58.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate?
The IUPAC name of [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate (CID 142173569) is [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate?
The canonical SMILES for [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate is C=C(OCC)C1=C(CCC)N=C(N)/C(=C\NCOC(=O)C2=C(CCC)N=C(N)/C(=C\NCCC(=O)C3=C(CCC)N=C(N)/C(=C\N)C3c3ccccc3CC)C2c2ccccc2N)C1c1ccccc1C.
What is the InChIKey of [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate?
The InChIKey is XSIKDVQUBYOIFX-WKINRLNFSA-N. The full InChI is InChI=1S/C57H72N10O4/c1-8-19-44-48(35(7)70-12-5)49(37-24-15-13-22-34(37)6)42(56(62)65-44)32-64-33-71-57(69)53-46(21-10-3)67-55(61)41(51(53)39-26-17-18-27-43(39)59)31-63-29-28-47(68)52-45(20-9-2)66-54(60)40(30-58)50(52)38-25-16-14-23-36(38)11-4/h13-18,22-27,30-32,49-51,63-64H,7-12,19-21,28-29,33,58-59H2,1-6H3,(H2,60,66)(H2,61,67)(H2,62,65)/b40-30-,41-31-,42-32-.
What are the key properties of [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate?
[[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate has a molecular weight of 961.27 g/mol, XLogP of 8.87, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-[2-amino-5-(1-ethoxyethenyl)-4-(2-methylphenyl)-6-propyl-4H-pyridin-3-ylidene]methyl]amino]methyl (5Z)-6-amino-5-[[[3-[(5Z)-6-amino-5-(aminomethylidene)-4-(2-ethylphenyl)-2-propyl-4H-pyridin-3-yl]-3-oxopropyl]amino]methylidene]-4-(2-aminophenyl)-2-propyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 142173569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).