tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate

C32H40Br2N8O6 — CID 157309192

IUPACtert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(N)cnc2ccc(Br)cc12.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C16H19BrN4O4.C16H21BrN4O2/c1-16(2,3)25-15(22)19-7-6-18-14-11-8-10(17)4-5-12(11)20-9-13(14)21(23)24;1-16(2,3)23-15(22)20-7-6-19-14-11-8-10(17)4-5-13(11)21-9-12(14)18/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)(H,19,22);4-5,8-9H,6-7,18H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBCVMIMCAPYMXBF-UHFFFAOYSA-N
MW792.53 g/mol
LogP7.36
Rot. Bonds9

About tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate (PubChem CID 157309192) has the molecular formula C32H40Br2N8O6 and a molecular weight of 792.53 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate
PubChem CID157309192
Molecular FormulaC32H40Br2N8O6
Molecular Weight792.53 g/mol
Exact Mass790.14
IUPAC Nametert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(N)cnc2ccc(Br)cc12.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C16H19BrN4O4.C16H21BrN4O2/c1-16(2,3)25-15(22)19-7-6-18-14-11-8-10(17)4-5-12(11)20-9-13(14)21(23)24;1-16(2,3)23-15(22)20-7-6-19-14-11-8-10(17)4-5-13(11)21-9-12(14)18/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)(H,19,22);4-5,8-9H,6-7,18H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBCVMIMCAPYMXBF-UHFFFAOYSA-N
XLogP7.36
TPSA195.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.53
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876245
(3S,4S)-tert-butyl 4-((6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino)-3-fluoropiperidine-1-carboxylate
CID 117876247
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876728
Tert-butyl (3S,4S)-4-((3-amino-6-bromo-7-fluoroquinolin-4-YL)amino)-3-fluoropiperidine-1-carboxylate
CID 117876729
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperazine-1-carboxylate
CID 117889531
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
CID 135145745
tert-butyl N-[(3S)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
CID 135145925
6-bromo-N-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-3-nitroquinolin-4-amine
CID 141319186
(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 141432381
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-2-tert-butylpiperidine-1-carboxylate
CID 141731425
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidine-1-carboxylate
CID 141731426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate (CID 157309192) is tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1c(N)cnc2ccc(Br)cc12.CC(C)(C)OC(=O)NCCNc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?
The InChIKey is BCVMIMCAPYMXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O4.C16H21BrN4O2/c1-16(2,3)25-15(22)19-7-6-18-14-11-8-10(17)4-5-12(11)20-9-13(14)21(23)24;1-16(2,3)23-15(22)20-7-6-19-14-11-8-10(17)4-5-13(11)21-9-12(14)18/h4-5,8-9H,6-7H2,1-3H3,(H,18,20)(H,19,22);4-5,8-9H,6-7,18H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate has a molecular weight of 792.53 g/mol, XLogP of 7.36, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-amino-6-bromoquinolin-4-yl)amino]ethyl]carbamate;tert-butyl N-[2-[(6-bromo-3-nitroquinolin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 157309192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).