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

C28H37Cl2N5O4 — CID 134183164

IUPACtert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCON(C)C(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37Cl2N5O4/c1-17-22(18-9-7-10-19(29)21(18)30)33-23(25(36)34(5)38-6)24(31-17)35-15-13-28(14-16-35)12-8-11-20(28)32-26(37)39-27(2,3)4/h7,9-10,20H,8,11-16H2,1-6H3,(H,32,37)/t20-/m1/s1
InChIKeyYCBVRQYKEJURCC-HXUWFJFHSA-N
MW578.54 g/mol
LogP6.06
Rot. Bonds5

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

tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134183164) has the molecular formula C28H37Cl2N5O4 and a molecular weight of 578.54 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134183164
Molecular FormulaC28H37Cl2N5O4
Molecular Weight578.54 g/mol
Exact Mass577.22
IUPAC Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCON(C)C(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1N1CCC2(CCC[C@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37Cl2N5O4/c1-17-22(18-9-7-10-19(29)21(18)30)33-23(25(36)34(5)38-6)24(31-17)35-15-13-28(14-16-35)12-8-11-20(28)32-26(37)39-27(2,3)4/h7,9-10,20H,8,11-16H2,1-6H3,(H,32,37)/t20-/m1/s1
InChIKeyYCBVRQYKEJURCC-HXUWFJFHSA-N
XLogP6.06
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
CID 134182807
[3-(4-Amino-8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
CID 138734984
5-Amino-3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)pyrazine-2-carboxamide
CID 118249393
6-(2,3-dichlorophenyl)-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 134182958
tert-butyl N-[6-(2,3-dichlorophenyl)-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]carbamate
CID 134182959
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
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
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
2-(2,3-Dichlorophenyl)-3-methyl-5,6,7,8-tetrahydropyrazino[2,3-e][1,4]diazepin-9-one
CID 134183189
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 134183201
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 134183202
methyl 3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazine-2-carboxylate
CID 134183205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-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)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134183164) is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-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)-3-[methoxy(methyl)carbamoyl]-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)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is CON(C)C(=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-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is YCBVRQYKEJURCC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H37Cl2N5O4/c1-17-22(18-9-7-10-19(29)21(18)30)33-23(25(36)34(5)38-6)24(31-17)35-15-13-28(14-16-35)12-8-11-20(28)32-26(37)39-27(2,3)4/h7,9-10,20H,8,11-16H2,1-6H3,(H,32,37)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 578.54 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134183164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).