(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate

C27H31N5O7 — CID 122585671

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate
SMILESCOc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(C)CC(C)(C)N2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H31N5O7/c1-17-16-27(2,3)30(13-5-6-26(35)39-31-24(33)11-12-25(31)34)22-15-23(38-4)21(14-20(17)22)29-28-18-7-9-19(10-8-18)32(36)37/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3/b29-28+
InChIKeyAMPKCRBWTROWSP-ZQHSETAFSA-N
MW537.57 g/mol
LogP5.50
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate (PubChem CID 122585671) has the molecular formula C27H31N5O7 and a molecular weight of 537.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate
PubChem CID122585671
Molecular FormulaC27H31N5O7
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate
SMILESCOc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(C)CC(C)(C)N2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H31N5O7/c1-17-16-27(2,3)30(13-5-6-26(35)39-31-24(33)11-12-25(31)34)22-15-23(38-4)21(14-20(17)22)29-28-18-7-9-19(10-8-18)32(36)37/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3/b29-28+
InChIKeyAMPKCRBWTROWSP-ZQHSETAFSA-N
XLogP5.50
TPSA144.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate (CID 122585671) is (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate is COc1cc2c(cc1/N=N/c1ccc([N+](=O)[O-])cc1)C(C)CC(C)(C)N2CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate?
The InChIKey is AMPKCRBWTROWSP-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H31N5O7/c1-17-16-27(2,3)30(13-5-6-26(35)39-31-24(33)11-12-25(31)34)22-15-23(38-4)21(14-20(17)22)29-28-18-7-9-19(10-8-18)32(36)37/h7-10,14-15,17H,5-6,11-13,16H2,1-4H3/b29-28+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate has a molecular weight of 537.57 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-2,2,4-trimethyl-6-[(4-nitrophenyl)diazenyl]-3,4-dihydroquinolin-1-yl]butanoate is sourced from PubChem (CID 122585671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).