(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate

C19H23N7O4 — CID 167094548

IUPAC(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate
SMILESCN(CCN=C(N)N)c1ccc2ccc(N(C)C(=O)ON3C(=O)CCC3=O)cc2n1
InChIInChI=1S/C19H23N7O4/c1-24(10-9-22-18(20)21)15-6-4-12-3-5-13(11-14(12)23-15)25(2)19(29)30-26-16(27)7-8-17(26)28/h3-6,11H,7-10H2,1-2H3,(H4,20,21,22)
InChIKeyTZUQWYPRUXRVJI-UHFFFAOYSA-N
MW413.44 g/mol
LogP0.58
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate

(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate (PubChem CID 167094548) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate
PubChem CID167094548
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate
SMILESCN(CCN=C(N)N)c1ccc2ccc(N(C)C(=O)ON3C(=O)CCC3=O)cc2n1
InChIInChI=1S/C19H23N7O4/c1-24(10-9-22-18(20)21)15-6-4-12-3-5-13(11-14(12)23-15)25(2)19(29)30-26-16(27)7-8-17(26)28/h3-6,11H,7-10H2,1-2H3,(H4,20,21,22)
InChIKeyTZUQWYPRUXRVJI-UHFFFAOYSA-N
XLogP0.58
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate (CID 167094548) is (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate is CN(CCN=C(N)N)c1ccc2ccc(N(C)C(=O)ON3C(=O)CCC3=O)cc2n1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate?
The InChIKey is TZUQWYPRUXRVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4/c1-24(10-9-22-18(20)21)15-6-4-12-3-5-13(11-14(12)23-15)25(2)19(29)30-26-16(27)7-8-17(26)28/h3-6,11H,7-10H2,1-2H3,(H4,20,21,22).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate?
(2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate has a molecular weight of 413.44 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-[2-[2-(diaminomethylideneamino)ethyl-methylamino]quinolin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 167094548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).