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

C26H32Cl2N4O4 — CID 134182958

IUPAC6-(2,3-dichlorophenyl)-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(C(=O)O)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H32Cl2N4O4/c1-15-20(16-7-5-8-17(27)19(16)28)31-21(23(33)34)22(29-15)32-13-11-26(12-14-32)10-6-9-18(26)30-24(35)36-25(2,3)4/h5,7-8,18H,6,9-14H2,1-4H3,(H,30,35)(H,33,34)/t18-/m1/s1
InChIKeyIWRHVLILMSWQFW-GOSISDBHSA-N
MW535.47 g/mol
LogP6.12
Rot. Bonds4

About 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

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 (PubChem CID 134182958) has the molecular formula C26H32Cl2N4O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
PubChem CID134182958
Molecular FormulaC26H32Cl2N4O4
Molecular Weight535.47 g/mol
Exact Mass534.18
IUPAC Name6-(2,3-dichlorophenyl)-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(C(=O)O)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H32Cl2N4O4/c1-15-20(16-7-5-8-17(27)19(16)28)31-21(23(33)34)22(29-15)32-13-11-26(12-14-32)10-6-9-18(26)30-24(35)36-25(2,3)4/h5,7-8,18H,6,9-14H2,1-4H3,(H,30,35)(H,33,34)/t18-/m1/s1
InChIKeyIWRHVLILMSWQFW-GOSISDBHSA-N
XLogP6.12
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(C(=O)O)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is IWRHVLILMSWQFW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32Cl2N4O4/c1-15-20(16-7-5-8-17(27)19(16)28)31-21(23(33)34)22(29-15)32-13-11-26(12-14-32)10-6-9-18(26)30-24(35)36-25(2,3)4/h5,7-8,18H,6,9-14H2,1-4H3,(H,30,35)(H,33,34)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 535.47 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134182958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).