4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C23H31N5O2 — CID 166776759

IUPAC4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCC[C@]1(N)CN(/C(N)=C/C=C(\N)c2ccc(-c3ccn(C)c(=O)c3)cc2O)C[C@@H]1C
InChIInChI=1S/C23H31N5O2/c1-4-23(26)14-28(13-15(23)2)21(25)8-7-19(24)18-6-5-16(11-20(18)29)17-9-10-27(3)22(30)12-17/h5-12,15,29H,4,13-14,24-26H2,1-3H3/b19-7-,21-8+/t15-,23-/m0/s1
InChIKeyOZKICQGJXMYSCI-MGFJARPPSA-N
MW409.53 g/mol
LogP1.92
Rot. Bonds5

About 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 166776759) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID166776759
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCC[C@]1(N)CN(/C(N)=C/C=C(\N)c2ccc(-c3ccn(C)c(=O)c3)cc2O)C[C@@H]1C
InChIInChI=1S/C23H31N5O2/c1-4-23(26)14-28(13-15(23)2)21(25)8-7-19(24)18-6-5-16(11-20(18)29)17-9-10-27(3)22(30)12-17/h5-12,15,29H,4,13-14,24-26H2,1-3H3/b19-7-,21-8+/t15-,23-/m0/s1
InChIKeyOZKICQGJXMYSCI-MGFJARPPSA-N
XLogP1.92
TPSA123.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 166776759) is 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CC[C@]1(N)CN(/C(N)=C/C=C(\N)c2ccc(-c3ccn(C)c(=O)c3)cc2O)C[C@@H]1C.
What is the InChIKey of 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is OZKICQGJXMYSCI-MGFJARPPSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-23(26)14-28(13-15(23)2)21(25)8-7-19(24)18-6-5-16(11-20(18)29)17-9-10-27(3)22(30)12-17/h5-12,15,29H,4,13-14,24-26H2,1-3H3/b19-7-,21-8+/t15-,23-/m0/s1.
What are the key properties of 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 409.53 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166776759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).