6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate

C20H28BrClN4O4 — CID 144985930

IUPAC6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C/CN.CN1C(=O)c2c(Cl)cc(Br)c(=O)n2C12CCCC2
InChIInChI=1S/C12H12BrClN2O2.C8H16N2O2/c1-15-11(18)9-8(14)6-7(13)10(17)16(9)12(15)4-2-3-5-12;1-8(2,3)12-7(11)10-6-4-5-9/h6H,2-5H2,1H3;4,6H,5,9H2,1-3H3,(H,10,11)/b;6-4+
InChIKeyZVDZQUOKCLPYPI-DVXCEAISSA-N
MW503.83 g/mol
LogP3.56
Rot. Bonds2

About 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate

6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate (PubChem CID 144985930) has the molecular formula C20H28BrClN4O4 and a molecular weight of 503.83 g/mol. Its IUPAC name is 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate.

Molecular Properties

Compound Name6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate
PubChem CID144985930
Molecular FormulaC20H28BrClN4O4
Molecular Weight503.83 g/mol
Exact Mass502.10
IUPAC Name6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C/CN.CN1C(=O)c2c(Cl)cc(Br)c(=O)n2C12CCCC2
InChIInChI=1S/C12H12BrClN2O2.C8H16N2O2/c1-15-11(18)9-8(14)6-7(13)10(17)16(9)12(15)4-2-3-5-12;1-8(2,3)12-7(11)10-6-4-5-9/h6H,2-5H2,1H3;4,6H,5,9H2,1-3H3,(H,10,11)/b;6-4+
InChIKeyZVDZQUOKCLPYPI-DVXCEAISSA-N
XLogP3.56
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.83
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate with MolForge

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Related Compounds

6-bromo-8-chloro-1'-ethyl-1'-methylspiro[2H-imidazo[1,5-a]pyridine-3,2'-cyclobutane]-1,5-dione;tert-butyl N-[(E)-4-aminobut-2-en-2-yl]carbamate
CID 144985967
tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
CID 117113452
tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
CID 139335585
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821
tert-butyl N-[[1-[(5-bromo-2-chloropyrimidin-4-yl)amino]cyclopentyl]methyl]carbamate
CID 86695607
tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate
CID 102730332
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate?
The IUPAC name of 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate (CID 144985930) is 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate.
What is the SMILES notation for 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate?
The canonical SMILES for 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate is CC(C)(C)OC(=O)N/C=C/CN.CN1C(=O)c2c(Cl)cc(Br)c(=O)n2C12CCCC2.
What is the InChIKey of 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate?
The InChIKey is ZVDZQUOKCLPYPI-DVXCEAISSA-N. The full InChI is InChI=1S/C12H12BrClN2O2.C8H16N2O2/c1-15-11(18)9-8(14)6-7(13)10(17)16(9)12(15)4-2-3-5-12;1-8(2,3)12-7(11)10-6-4-5-9/h6H,2-5H2,1H3;4,6H,5,9H2,1-3H3,(H,10,11)/b;6-4+.
What are the key properties of 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate?
6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate has a molecular weight of 503.83 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-8'-chloro-2'-methylspiro[cyclopentane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione;tert-butyl N-[(E)-3-aminoprop-1-enyl]carbamate is sourced from PubChem (CID 144985930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).