tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H32BrN4O4+ — CID 145136217

IUPACtert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2c(c1Br)C=C(C[n+]1ccc(N)cc1)CC2
InChIInChI=1S/C25H31BrN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-20(26)19-13-16(7-8-17(19)14-28-21)15-29-11-9-18(27)10-12-29/h9-14,27H,7-8,15H2,1-6H3/p+1
InChIKeyIVVLKSPRNQVOKD-UHFFFAOYSA-O
MW532.46 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 145136217) has the molecular formula C25H32BrN4O4+ and a molecular weight of 532.46 g/mol. Its IUPAC name is tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID145136217
Molecular FormulaC25H32BrN4O4+
Molecular Weight532.46 g/mol
Exact Mass531.16
IUPAC Nametert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2c(c1Br)C=C(C[n+]1ccc(N)cc1)CC2
InChIInChI=1S/C25H31BrN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-20(26)19-13-16(7-8-17(19)14-28-21)15-29-11-9-18(27)10-12-29/h9-14,27H,7-8,15H2,1-6H3/p+1
InChIKeyIVVLKSPRNQVOKD-UHFFFAOYSA-O
XLogP5.42
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 57963066
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
CID 58259243
tert-butyl N-[5-bromo-3-[N'-(2,3-difluorophenyl)-N-hydrazinylidenecarbamimidoyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 71162404
tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetate
CID 122457783
Tert-butyl 4-[[4-[(4-bromo-2-pyridinyl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-1-methylpiperazin-1-ium-1-carboxylate
CID 123218338
prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate
CID 123546953
Tert-butyl 4-[[4-[(4-bromopyridin-2-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123573262
tert-butyl 4-[5-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-1,4-dihydro-1,8-naphthyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143483412
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 144183696
tert-butyl N-[5-(6-bromo-4-fluoro-3-pyridinyl)-2-pyridinyl]-N-methylcarbamate
CID 146253065
tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate
CID 146253269
tert-butyl N-[5-(5-bromo-6-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate
CID 146253305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 145136217) is tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2c(c1Br)C=C(C[n+]1ccc(N)cc1)CC2.
What is the InChIKey of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IVVLKSPRNQVOKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31BrN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-20(26)19-13-16(7-8-17(19)14-28-21)15-29-11-9-18(27)10-12-29/h9-14,27H,7-8,15H2,1-6H3/p+1.
What are the key properties of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 532.46 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromo-7,8-dihydroisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 145136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).