2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid

C21H27N5O6 — CID 67007160

IUPAC2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1c(N2CCN(C(=O)C3NCC4(CC3C(=O)O)CC4C(N)=O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N5O6/c1-12-15(3-2-4-16(12)26(31)32)24-5-7-25(8-6-24)19(28)17-13(20(29)30)9-21(11-23-17)10-14(21)18(22)27/h2-4,13-14,17,23H,5-11H2,1H3,(H2,22,27)(H,29,30)
InChIKeyXXXMAOJHNGTTJN-UHFFFAOYSA-N
MW445.48 g/mol
LogP0.11
Rot. Bonds5

About 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid

2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 67007160) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID67007160
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1c(N2CCN(C(=O)C3NCC4(CC3C(=O)O)CC4C(N)=O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N5O6/c1-12-15(3-2-4-16(12)26(31)32)24-5-7-25(8-6-24)19(28)17-13(20(29)30)9-21(11-23-17)10-14(21)18(22)27/h2-4,13-14,17,23H,5-11H2,1H3,(H2,22,27)(H,29,30)
InChIKeyXXXMAOJHNGTTJN-UHFFFAOYSA-N
XLogP0.11
TPSA159.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (CID 67007160) is 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is Cc1c(N2CCN(C(=O)C3NCC4(CC3C(=O)O)CC4C(N)=O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is XXXMAOJHNGTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-12-15(3-2-4-16(12)26(31)32)24-5-7-25(8-6-24)19(28)17-13(20(29)30)9-21(11-23-17)10-14(21)18(22)27/h2-4,13-14,17,23H,5-11H2,1H3,(H2,22,27)(H,29,30).
What are the key properties of 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 445.48 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 67007160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).