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

C27H34Cl2N4O3 — CID 134183165

IUPACtert-butyl N-[(4R)-8-[3-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34Cl2N4O3/c1-16-22(18-8-6-9-19(28)21(18)29)32-23(17(2)34)24(30-16)33-14-12-27(13-15-33)11-7-10-20(27)31-25(35)36-26(3,4)5/h6,8-9,20H,7,10-15H2,1-5H3,(H,31,35)/t20-/m1/s1
InChIKeyZOMPQGFLERGOQC-HXUWFJFHSA-N
MW533.50 g/mol
LogP6.63
Rot. Bonds4

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

tert-butyl N-[(4R)-8-[3-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134183165) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[3-acetyl-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-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134183165
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Nametert-butyl N-[(4R)-8-[3-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34Cl2N4O3/c1-16-22(18-8-6-9-19(28)21(18)29)32-23(17(2)34)24(30-16)33-14-12-27(13-15-33)11-7-10-20(27)31-25(35)36-26(3,4)5/h6,8-9,20H,7,10-15H2,1-5H3,(H,31,35)/t20-/m1/s1
InChIKeyZOMPQGFLERGOQC-HXUWFJFHSA-N
XLogP6.63
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 56.63
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-acetyl-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-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134183165) is tert-butyl N-[(4R)-8-[3-acetyl-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-acetyl-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-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is CC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(4R)-8-[3-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is ZOMPQGFLERGOQC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-16-22(18-8-6-9-19(28)21(18)29)32-23(17(2)34)24(30-16)33-14-12-27(13-15-33)11-7-10-20(27)31-25(35)36-26(3,4)5/h6,8-9,20H,7,10-15H2,1-5H3,(H,31,35)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[3-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[3-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 533.50 g/mol, XLogP of 6.63, 4 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-acetyl-5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134183165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).