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

C25H32Cl2N4O2 — CID 134183202

IUPACtert-butyl N-[(4R)-8-[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)cnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H32Cl2N4O2/c1-16-22(17-7-5-8-18(26)21(17)27)28-15-20(29-16)31-13-11-25(12-14-31)10-6-9-19(25)30-23(32)33-24(2,3)4/h5,7-8,15,19H,6,9-14H2,1-4H3,(H,30,32)/t19-/m1/s1
InChIKeyTXVJQRARRTVKLE-LJQANCHMSA-N
MW491.46 g/mol
LogP6.42
Rot. Bonds3

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

tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134183202) has the molecular formula C25H32Cl2N4O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134183202
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC Nametert-butyl N-[(4R)-8-[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)cnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H32Cl2N4O2/c1-16-22(17-7-5-8-18(26)21(17)27)28-15-20(29-16)31-13-11-25(12-14-31)10-6-9-19(25)30-23(32)33-24(2,3)4/h5,7-8,15,19H,6,9-14H2,1-4H3,(H,30,32)/t19-/m1/s1
InChIKeyTXVJQRARRTVKLE-LJQANCHMSA-N
XLogP6.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 56.42
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-[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-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134183202) is tert-butyl N-[(4R)-8-[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-[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-[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)cnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is TXVJQRARRTVKLE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32Cl2N4O2/c1-16-22(17-7-5-8-18(26)21(17)27)28-15-20(29-16)31-13-11-25(12-14-31)10-6-9-19(25)30-23(32)33-24(2,3)4/h5,7-8,15,19H,6,9-14H2,1-4H3,(H,30,32)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 491.46 g/mol, XLogP of 6.42, 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-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134183202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).