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

C20H26N4O5 — CID 142757369

IUPAC6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)O)CC1
InChIInChI=1S/C20H26N4O5/c1-13-10-14(24(28)29)2-3-16(13)22-6-8-23(9-7-22)18(25)17-15(19(26)27)11-20(4-5-20)12-21-17/h2-3,10,15,17,21H,4-9,11-12H2,1H3,(H,26,27)
InChIKeyHEIFHMVNKOVUPL-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.39
Rot. Bonds4

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

6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 142757369) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID142757369
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)O)CC1
InChIInChI=1S/C20H26N4O5/c1-13-10-14(24(28)29)2-3-16(13)22-6-8-23(9-7-22)18(25)17-15(19(26)27)11-20(4-5-20)12-21-17/h2-3,10,15,17,21H,4-9,11-12H2,1H3,(H,26,27)
InChIKeyHEIFHMVNKOVUPL-UHFFFAOYSA-N
XLogP1.39
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide
CID 59305101
N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 11396321
6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234273
6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757398
2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 67007160
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608
(6S,7S)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234462
1-(2-methyl-4-nitrophenyl)-4-(piperazin-1-ylmethyl)piperidin-4-ol
CID 90166149
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid (CID 142757369) is 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)O)CC1.
What is the InChIKey of 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is HEIFHMVNKOVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-13-10-14(24(28)29)2-3-16(13)22-6-8-23(9-7-22)18(25)17-15(19(26)27)11-20(4-5-20)12-21-17/h2-3,10,15,17,21H,4-9,11-12H2,1H3,(H,26,27).
What are the key properties of 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid?
6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 142757369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).