(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile

C35H39N7O7 — CID 145163530

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile
SMILESC=C(C)/C(C#N)=C\C.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H30N6O7.C7H9N/c1-17-15-28(2,3)32(11-5-6-27(37)41-33-25(35)9-10-26(33)36)23-14-24(40-4)22(13-20(17)23)31-30-21-8-7-19(34(38)39)12-18(21)16-29;1-4-7(5-8)6(2)3/h7-8,12-14,17H,5-6,9-11,15H2,1-4H3;4H,2H2,1,3H3/b31-30+;7-4-
InChIKeyRGBHXRNLFGZIDG-VYIGAXDFSA-N
MW669.74 g/mol
LogP7.40
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile

(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile (PubChem CID 145163530) has the molecular formula C35H39N7O7 and a molecular weight of 669.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile
PubChem CID145163530
Molecular FormulaC35H39N7O7
Molecular Weight669.74 g/mol
Exact Mass669.29
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile
SMILESC=C(C)/C(C#N)=C\C.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H30N6O7.C7H9N/c1-17-15-28(2,3)32(11-5-6-27(37)41-33-25(35)9-10-26(33)36)23-14-24(40-4)22(13-20(17)23)31-30-21-8-7-19(34(38)39)12-18(21)16-29;1-4-7(5-8)6(2)3/h7-8,12-14,17H,5-6,9-11,15H2,1-4H3;4H,2H2,1,3H3/b31-30+;7-4-
InChIKeyRGBHXRNLFGZIDG-VYIGAXDFSA-N
XLogP7.40
TPSA191.59 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile (CID 145163530) is (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile is C=C(C)/C(C#N)=C\C.COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1C#N)C(C)CC(C)(C)N2CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile?
The InChIKey is RGBHXRNLFGZIDG-VYIGAXDFSA-N. The full InChI is InChI=1S/C28H30N6O7.C7H9N/c1-17-15-28(2,3)32(11-5-6-27(37)41-33-25(35)9-10-26(33)36)23-14-24(40-4)22(13-20(17)23)31-30-21-8-7-19(34(38)39)12-18(21)16-29;1-4-7(5-8)6(2)3/h7-8,12-14,17H,5-6,9-11,15H2,1-4H3;4H,2H2,1,3H3/b31-30+;7-4-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile?
(2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile has a molecular weight of 669.74 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;(E)-2-prop-1-en-2-ylbut-2-enenitrile is sourced from PubChem (CID 145163530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).