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

C18H22BrN7O2 — CID 131741487

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc3ncc(Br)cc3n3cnnc23)C1
InChIInChI=1S/C18H22BrN7O2/c1-18(2,3)28-17(27)24(4)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
InChIKeyMRJHQKOOMTUZEV-GFCCVEGCSA-N
MW448.33 g/mol
LogP2.88
Rot. Bonds2

About 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

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 (PubChem CID 131741487) has the molecular formula C18H22BrN7O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131741487
Molecular FormulaC18H22BrN7O2
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc3ncc(Br)cc3n3cnnc23)C1
InChIInChI=1S/C18H22BrN7O2/c1-18(2,3)28-17(27)24(4)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
InChIKeyMRJHQKOOMTUZEV-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc3ncc(Br)cc3n3cnnc23)C1.
What is the InChIKey of 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?
The InChIKey is MRJHQKOOMTUZEV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22BrN7O2/c1-18(2,3)28-17(27)24(4)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 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?
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 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 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 is sourced from PubChem (CID 131741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).