2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile

C27H29N5O — CID 20741024

IUPAC2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile
SMILESC=CCN1C(=O)C(c2ccc3c(c2)C(C)CC(C)(C)N3CCCC)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C27H29N5O/c1-6-8-12-32-23-10-9-19(13-21(23)18(3)14-27(32,4)5)24-22(17-30)25(20(15-28)16-29)31(11-7-2)26(24)33/h7,9-10,13,18H,2,6,8,11-12,14H2,1,3-5H3
InChIKeySRVIVASYBXFFTD-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.19
Rot. Bonds6

About 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile

2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile (PubChem CID 20741024) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile
PubChem CID20741024
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile
SMILESC=CCN1C(=O)C(c2ccc3c(c2)C(C)CC(C)(C)N3CCCC)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C27H29N5O/c1-6-8-12-32-23-10-9-19(13-21(23)18(3)14-27(32,4)5)24-22(17-30)25(20(15-28)16-29)31(11-7-2)26(24)33/h7,9-10,13,18H,2,6,8,11-12,14H2,1,3-5H3
InChIKeySRVIVASYBXFFTD-UHFFFAOYSA-N
XLogP5.19
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile (CID 20741024) is 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile is C=CCN1C(=O)C(c2ccc3c(c2)C(C)CC(C)(C)N3CCCC)=C(C#N)C1=C(C#N)C#N.
What is the InChIKey of 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile?
The InChIKey is SRVIVASYBXFFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-6-8-12-32-23-10-9-19(13-21(23)18(3)14-27(32,4)5)24-22(17-30)25(20(15-28)16-29)31(11-7-2)26(24)33/h7,9-10,13,18H,2,6,8,11-12,14H2,1,3-5H3.
What are the key properties of 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile?
2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile has a molecular weight of 439.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-butyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3-cyano-5-oxo-1-prop-2-enylpyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 20741024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).