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

C28H33N5O8 — CID 122585668

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate
SMILESCOc1cc([N+](=O)[O-])ccc1/N=N/c1cc2c(cc1OC)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2C
InChIInChI=1S/C28H33N5O8/c1-17-16-28(2,3)31(12-6-7-27(36)41-32-25(34)10-11-26(32)35)22-15-24(40-5)21(14-19(17)22)30-29-20-9-8-18(33(37)38)13-23(20)39-4/h8-9,13-15,17H,6-7,10-12,16H2,1-5H3/b30-29+
InChIKeyRQOHWNFCLDGMPT-QVIHXGFCSA-N
MW567.60 g/mol
LogP5.51
Rot. Bonds10

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

(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate (PubChem CID 122585668) has the molecular formula C28H33N5O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate
PubChem CID122585668
Molecular FormulaC28H33N5O8
Molecular Weight567.60 g/mol
Exact Mass567.23
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate
SMILESCOc1cc([N+](=O)[O-])ccc1/N=N/c1cc2c(cc1OC)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2C
InChIInChI=1S/C28H33N5O8/c1-17-16-28(2,3)31(12-6-7-27(36)41-32-25(34)10-11-26(32)35)22-15-24(40-5)21(14-19(17)22)30-29-20-9-8-18(33(37)38)13-23(20)39-4/h8-9,13-15,17H,6-7,10-12,16H2,1-5H3/b30-29+
InChIKeyRQOHWNFCLDGMPT-QVIHXGFCSA-N
XLogP5.51
TPSA153.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate (CID 122585668) is (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate is COc1cc([N+](=O)[O-])ccc1/N=N/c1cc2c(cc1OC)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate?
The InChIKey is RQOHWNFCLDGMPT-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H33N5O8/c1-17-16-28(2,3)31(12-6-7-27(36)41-32-25(34)10-11-26(32)35)22-15-24(40-5)21(14-19(17)22)30-29-20-9-8-18(33(37)38)13-23(20)39-4/h8-9,13-15,17H,6-7,10-12,16H2,1-5H3/b30-29+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate has a molecular weight of 567.60 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate is sourced from PubChem (CID 122585668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).