7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid

C24H26N4O3 — CID 11154316

IUPAC7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(N2CC3C=CC(NCCC#N)C3C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H26N4O3/c1-14-21(27-11-15-3-7-20(18(15)12-27)26-10-2-9-25)8-6-17-22(14)28(16-4-5-16)13-19(23(17)29)24(30)31/h3,6-8,13,15-16,18,20,26H,2,4-5,10-12H2,1H3,(H,30,31)
InChIKeyYIMKMCOAILRLII-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.84
Rot. Bonds6

About 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 11154316) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID11154316
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(N2CC3C=CC(NCCC#N)C3C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C24H26N4O3/c1-14-21(27-11-15-3-7-20(18(15)12-27)26-10-2-9-25)8-6-17-22(14)28(16-4-5-16)13-19(23(17)29)24(30)31/h3,6-8,13,15-16,18,20,26H,2,4-5,10-12H2,1H3,(H,30,31)
InChIKeyYIMKMCOAILRLII-UHFFFAOYSA-N
XLogP2.84
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid;4-(methylamino)butanenitrile
CID 143050546
1-cyclopropyl-7-(4-hydroxypiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10497488
7-[3-(1-amino-2-cyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 11154060
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 67271866
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143050584
7-[4-(1-amino-2-cyanoethyl)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11190218
7-[3a-(2-cyanoethylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 91091812
7-[(3R)-3-[1-(ethylamino)cyclopropyl]pyrrolidin-1-yl]-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 142141182
7-[(3S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 134692782
difluoroboranyl 7-(3-acetamidopyrrolidin-1-yl)-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
CID 10716842
bis(7-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid);oxalic acid;hydrate
CID 46218332
difluoroboranyl 7-[(3S)-3-acetamidopyrrolidin-1-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate
CID 10811869

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 11154316) is 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CC3C=CC(NCCC#N)C3C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YIMKMCOAILRLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14-21(27-11-15-3-7-20(18(15)12-27)26-10-2-9-25)8-6-17-22(14)28(16-4-5-16)13-19(23(17)29)24(30)31/h3,6-8,13,15-16,18,20,26H,2,4-5,10-12H2,1H3,(H,30,31).
What are the key properties of 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid?
7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 418.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-cyanoethylamino)-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11154316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).