tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

C25H31BrCl2N4O2 — CID 134183045

IUPACtert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(Br)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H31BrCl2N4O2/c1-15-20(16-7-5-8-17(27)19(16)28)31-21(26)22(29-15)32-13-11-25(12-14-32)10-6-9-18(25)30-23(33)34-24(2,3)4/h5,7-8,18H,6,9-14H2,1-4H3,(H,30,33)/t18-/m1/s1
InChIKeyAVBKOSSAIAOCQB-GOSISDBHSA-N
MW570.36 g/mol
LogP7.19
Rot. Bonds3

About tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134183045) has the molecular formula C25H31BrCl2N4O2 and a molecular weight of 570.36 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134183045
Molecular FormulaC25H31BrCl2N4O2
Molecular Weight570.36 g/mol
Exact Mass568.10
IUPAC Nametert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(Br)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H31BrCl2N4O2/c1-15-20(16-7-5-8-17(27)19(16)28)31-21(26)22(29-15)32-13-11-25(12-14-32)10-6-9-18(25)30-23(33)34-24(2,3)4/h5,7-8,18H,6,9-14H2,1-4H3,(H,30,33)/t18-/m1/s1
InChIKeyAVBKOSSAIAOCQB-GOSISDBHSA-N
XLogP7.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.36
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134183045) is tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(Br)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is AVBKOSSAIAOCQB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31BrCl2N4O2/c1-15-20(16-7-5-8-17(27)19(16)28)31-21(26)22(29-15)32-13-11-25(12-14-32)10-6-9-18(25)30-23(33)34-24(2,3)4/h5,7-8,18H,6,9-14H2,1-4H3,(H,30,33)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 570.36 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[3-bromo-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134183045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).