[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate

C18H22BrN7O2 — CID 142769687

IUPAC[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)O[C@@H]1CCN(c2nc3ncc(Br)cc3n3cnnc23)C1)C(C)(C)C
InChIInChI=1S/C18H22BrN7O2/c1-18(2,3)24(4)17(27)28-12-5-6-25(9-12)15-16-23-21-10-26(16)13-7-11(19)8-20-14(13)22-15/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m1/s1
InChIKeySJMBBXGFQGANNU-GFCCVEGCSA-N
MW448.33 g/mol
LogP2.88
Rot. Bonds2

About [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate

[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142769687) has the molecular formula C18H22BrN7O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142769687
Molecular FormulaC18H22BrN7O2
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)O[C@@H]1CCN(c2nc3ncc(Br)cc3n3cnnc23)C1)C(C)(C)C
InChIInChI=1S/C18H22BrN7O2/c1-18(2,3)24(4)17(27)28-12-5-6-25(9-12)15-16-23-21-10-26(16)13-7-11(19)8-20-14(13)22-15/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m1/s1
InChIKeySJMBBXGFQGANNU-GFCCVEGCSA-N
XLogP2.88
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741487
1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine
CID 71548406
[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769693
4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-2-methylpiperazine-1-carboxylic acid
CID 89477418
tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate
CID 131741444
tert-butyl 4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-1,4-diazepane-1-carboxylate
CID 89477529
[1-(2,7,8-trichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769689
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741485
tert-butyl N-[(3R)-1-(7-bromo-2-hydrazinylpyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741486
[1-(1H-benzimidazol-2-yl)piperidin-4-yl] N-tert-butyl-N-methylcarbamate
CID 54562997
12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 71548317
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103738540

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 142769687) is [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)O[C@@H]1CCN(c2nc3ncc(Br)cc3n3cnnc23)C1)C(C)(C)C.
What is the InChIKey of [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is SJMBBXGFQGANNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22BrN7O2/c1-18(2,3)24(4)17(27)28-12-5-6-25(9-12)15-16-23-21-10-26(16)13-7-11(19)8-20-14(13)22-15/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m1/s1.
What are the key properties of [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate?
[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 448.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142769687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).