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

C35H53N5O8 — CID 145163519

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;ethane;propane
SMILESCC.CC.CCC.COc1cc([N+](=O)[O-])ccc1/N=N/c1cc2c(cc1OC)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2C
InChIInChI=1S/C28H33N5O8.C3H8.2C2H6/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;1-3-2;2*1-2/h8-9,13-15,17H,6-7,10-12,16H2,1-5H3;3H2,1-2H3;2*1-2H3/b30-29+;;;
InChIKeyAHTZYADORLTTTG-MHAWFHQYSA-N
MW671.84 g/mol
LogP8.98
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;ethane;propane

(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;ethane;propane (PubChem CID 145163519) has the molecular formula C35H53N5O8 and a molecular weight of 671.84 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;ethane;propane.

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;ethane;propane
PubChem CID145163519
Molecular FormulaC35H53N5O8
Molecular Weight671.84 g/mol
Exact Mass671.39
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;ethane;propane
SMILESCC.CC.CCC.COc1cc([N+](=O)[O-])ccc1/N=N/c1cc2c(cc1OC)N(CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2C
InChIInChI=1S/C28H33N5O8.C3H8.2C2H6/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;1-3-2;2*1-2/h8-9,13-15,17H,6-7,10-12,16H2,1-5H3;3H2,1-2H3;2*1-2H3/b30-29+;;;
InChIKeyAHTZYADORLTTTG-MHAWFHQYSA-N
XLogP8.98
TPSA153.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 58.98
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;ethane;propane?
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;ethane;propane (CID 145163519) 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;ethane;propane.
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;ethane;propane?
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;ethane;propane is CC.CC.CCC.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;ethane;propane?
The InChIKey is AHTZYADORLTTTG-MHAWFHQYSA-N. The full InChI is InChI=1S/C28H33N5O8.C3H8.2C2H6/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;1-3-2;2*1-2/h8-9,13-15,17H,6-7,10-12,16H2,1-5H3;3H2,1-2H3;2*1-2H3/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;ethane;propane?
(2,5-dioxopyrrolidin-1-yl) 4-[7-methoxy-6-[(2-methoxy-4-nitrophenyl)diazenyl]-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoate;ethane;propane has a molecular weight of 671.84 g/mol, XLogP of 8.98, 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;ethane;propane is sourced from PubChem (CID 145163519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).