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

C26H31Cl2N5O2 — CID 134183047

IUPACtert-butyl N-[(4R)-8-[3-cyano-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(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H31Cl2N5O2/c1-16-22(17-7-5-8-18(27)21(17)28)31-19(15-29)23(30-16)33-13-11-26(12-14-33)10-6-9-20(26)32-24(34)35-25(2,3)4/h5,7-8,20H,6,9-14H2,1-4H3,(H,32,34)/t20-/m1/s1
InChIKeyKZRFULNJINUABW-HXUWFJFHSA-N
MW516.47 g/mol
LogP6.29
Rot. Bonds3

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

tert-butyl N-[(4R)-8-[3-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134183047) has the molecular formula C26H31Cl2N5O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[3-cyano-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-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134183047
Molecular FormulaC26H31Cl2N5O2
Molecular Weight516.47 g/mol
Exact Mass515.19
IUPAC Nametert-butyl N-[(4R)-8-[3-cyano-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(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H31Cl2N5O2/c1-16-22(17-7-5-8-18(27)21(17)28)31-19(15-29)23(30-16)33-13-11-26(12-14-33)10-6-9-20(26)32-24(34)35-25(2,3)4/h5,7-8,20H,6,9-14H2,1-4H3,(H,32,34)/t20-/m1/s1
InChIKeyKZRFULNJINUABW-HXUWFJFHSA-N
XLogP6.29
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[3-cyano-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-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134183047) is tert-butyl N-[(4R)-8-[3-cyano-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-cyano-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-cyano-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(C#N)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[(4R)-8-[3-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is KZRFULNJINUABW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31Cl2N5O2/c1-16-22(17-7-5-8-18(27)21(17)28)31-19(15-29)23(30-16)33-13-11-26(12-14-33)10-6-9-20(26)32-24(34)35-25(2,3)4/h5,7-8,20H,6,9-14H2,1-4H3,(H,32,34)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[3-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[3-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 516.47 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[3-cyano-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134183047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).