tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate

C30H31BrN4O4 — CID 126544856

IUPACtert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(C(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2Br)c2ccccc23)CC1
InChIInChI=1S/C30H31BrN4O4/c1-28(2,3)39-27(38)33(4)30(13-14-30)26(37)34-17-29(18-34)21-11-7-8-12-23(21)35(25(29)36)16-22-24(31)20-10-6-5-9-19(20)15-32-22/h5-12,15H,13-14,16-18H2,1-4H3
InChIKeyJGSUNEIYSPWCMO-UHFFFAOYSA-N
MW591.51 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate

tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate (PubChem CID 126544856) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate
PubChem CID126544856
Molecular FormulaC30H31BrN4O4
Molecular Weight591.51 g/mol
Exact Mass590.15
IUPAC Nametert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(C(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2Br)c2ccccc23)CC1
InChIInChI=1S/C30H31BrN4O4/c1-28(2,3)39-27(38)33(4)30(13-14-30)26(37)34-17-29(18-34)21-11-7-8-12-23(21)35(25(29)36)16-22-24(31)20-10-6-5-9-19(20)15-32-22/h5-12,15H,13-14,16-18H2,1-4H3
InChIKeyJGSUNEIYSPWCMO-UHFFFAOYSA-N
XLogP5.02
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1'-[[4-(6-cyano-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;5-[3-[[1-[1-(methylamino)cyclopropanecarbonyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carbonitrile;1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid
CID 161025754
tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate
CID 142294594
methyl 1'-[(4-bromo-7-chloroisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 134298389
N-tert-butyl-1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 137371379
N-[4-[3-[[1-(1-aminocyclopropanecarbonyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]isoquinolin-4-yl]phenyl]methanesulfonamide
CID 137394270
methyl 1'-[[4-(5-cyano-2-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 126544927
1'-[[4-[4-(methanesulfonamido)phenyl]isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylic acid
CID 175054470
(1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 142294564
1'-[[4-(4-tert-butylphenyl)isoquinolin-3-yl]methyl]-1-methylsulfanylspiro[azetidine-3,3'-indole]-2'-one
CID 146637707
tert-butyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 137371162
1'-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 126544920
1'-(2-amino-3-hydroxypropanoyl)-1-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 134298555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate (CID 126544856) is tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1(C(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2Br)c2ccccc23)CC1.
What is the InChIKey of tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate?
The InChIKey is JGSUNEIYSPWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-28(2,3)39-27(38)33(4)30(13-14-30)26(37)34-17-29(18-34)21-11-7-8-12-23(21)35(25(29)36)16-22-24(31)20-10-6-5-9-19(20)15-32-22/h5-12,15H,13-14,16-18H2,1-4H3.
What are the key properties of tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate?
tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 591.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1'-[(4-bromoisoquinolin-3-yl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 126544856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).