(2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate

C20H28N4O4 — CID 167094576

IUPAC(2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate
SMILESCCN(CC)CCCNC1c2cccc(c2)C1NC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H28N4O4/c1-3-23(4-2)12-6-11-21-18-14-7-5-8-15(13-14)19(18)22-20(27)28-24-16(25)9-10-17(24)26/h5,7-8,13,18-19,21H,3-4,6,9-12H2,1-2H3,(H,22,27)
InChIKeyJHKKTIBGPWEGLM-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.89
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate

(2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate (PubChem CID 167094576) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate
PubChem CID167094576
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate
SMILESCCN(CC)CCCNC1c2cccc(c2)C1NC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H28N4O4/c1-3-23(4-2)12-6-11-21-18-14-7-5-8-15(13-14)19(18)22-20(27)28-24-16(25)9-10-17(24)26/h5,7-8,13,18-19,21H,3-4,6,9-12H2,1-2H3,(H,22,27)
InChIKeyJHKKTIBGPWEGLM-UHFFFAOYSA-N
XLogP1.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) N-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]propyl]carbamate
CID 130456379
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-(diethylamino)propyl-methylamino]phenyl]acetate
CID 167094493
(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
CID 167094690
(2,5-dioxopyrrolidin-1-yl) N-[[3-[2-[2-(diethylamino)ethoxy]ethyl]quinolin-6-yl]methyl]carbamate
CID 167094587
(3R)-N-[3-(diethylamino)propyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9376315
(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene
CID 161315751
(2,5-dioxopyrrolidin-1-yl) N-(3-methylphenyl)carbamate
CID 88553951
(2,5-dioxopyrrolidin-1-yl) N-[3-(dimethylamino)phenyl]carbamate
CID 87207235
5-[3-(diethylamino)propylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 81109345
(3R)-N-(4-chlorophenyl)-3-[3-[3-(diethylamino)propylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872610
2-(diethylamino)ethyl 4-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]butanoate
CID 167094689
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171640006

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate (CID 167094576) is (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate is CCN(CC)CCCNC1c2cccc(c2)C1NC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate?
The InChIKey is JHKKTIBGPWEGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-3-23(4-2)12-6-11-21-18-14-7-5-8-15(13-14)19(18)22-20(27)28-24-16(25)9-10-17(24)26/h5,7-8,13,18-19,21H,3-4,6,9-12H2,1-2H3,(H,22,27).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate?
(2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate has a molecular weight of 388.47 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-[7-[3-(diethylamino)propylamino]-6-bicyclo[3.2.1]octa-1(8),2,4-trienyl]carbamate is sourced from PubChem (CID 167094576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).