tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

C33H42Cl2N6O3S — CID 134182822

IUPACtert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(-c2ccnn2C2CCCCO2)nc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C33H42Cl2N6O3S/c1-21-30(45-24-10-7-9-22(34)27(24)35)39-28(23-13-17-36-41(23)26-12-5-6-20-43-26)29(37-21)40-18-15-33(16-19-40)14-8-11-25(33)38-31(42)44-32(2,3)4/h7,9-10,13,17,25-26H,5-6,8,11-12,14-16,18-20H2,1-4H3,(H,38,42)/t25-,26?/m1/s1
InChIKeyRQJYDBLCTYGUFY-DCWQJPKNSA-N
MW673.71 g/mol
LogP8.47
Rot. Bonds6

About tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134182822) has the molecular formula C33H42Cl2N6O3S and a molecular weight of 673.71 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134182822
Molecular FormulaC33H42Cl2N6O3S
Molecular Weight673.71 g/mol
Exact Mass672.24
IUPAC Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(-c2ccnn2C2CCCCO2)nc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C33H42Cl2N6O3S/c1-21-30(45-24-10-7-9-22(34)27(24)35)39-28(23-13-17-36-41(23)26-12-5-6-20-43-26)29(37-21)40-18-15-33(16-19-40)14-8-11-25(33)38-31(42)44-32(2,3)4/h7,9-10,13,17,25-26H,5-6,8,11-12,14-16,18-20H2,1-4H3,(H,38,42)/t25-,26?/m1/s1
InChIKeyRQJYDBLCTYGUFY-DCWQJPKNSA-N
XLogP8.47
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134182822) is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-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)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(-c2ccnn2C2CCCCO2)nc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is RQJYDBLCTYGUFY-DCWQJPKNSA-N. The full InChI is InChI=1S/C33H42Cl2N6O3S/c1-21-30(45-24-10-7-9-22(34)27(24)35)39-28(23-13-17-36-41(23)26-12-5-6-20-43-26)29(37-21)40-18-15-33(16-19-40)14-8-11-25(33)38-31(42)44-32(2,3)4/h7,9-10,13,17,25-26H,5-6,8,11-12,14-16,18-20H2,1-4H3,(H,38,42)/t25-,26?/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 673.71 g/mol, XLogP of 8.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134182822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).