5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide

C24H23N3O2 — CID 152826679

IUPAC5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide
SMILES[C-]#[N+]Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc3c(c2)C(C)=CC(=O)C3)c1
InChIInChI=1S/C24H23N3O2/c1-16-11-20(28)13-18-6-7-19(14-21(16)18)26-24(29)22-12-17(15-25-2)5-8-23(22)27-9-3-4-10-27/h5-8,11-12,14H,3-4,9-10,13,15H2,1H3,(H,26,29)
InChIKeySVFMEYCMUVGIOD-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.49
Rot. Bonds4

About 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide

5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 152826679) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide
PubChem CID152826679
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide
SMILES[C-]#[N+]Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc3c(c2)C(C)=CC(=O)C3)c1
InChIInChI=1S/C24H23N3O2/c1-16-11-20(28)13-18-6-7-19(14-21(16)18)26-24(29)22-12-17(15-25-2)5-8-23(22)27-9-3-4-10-27/h5-8,11-12,14H,3-4,9-10,13,15H2,1H3,(H,26,29)
InChIKeySVFMEYCMUVGIOD-UHFFFAOYSA-N
XLogP4.49
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-5-(1-morpholin-4-ylcyclopropyl)-2-pyrrolidin-1-ylbenzamide
CID 157219980
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
5-amino-N-(4-ethylphenyl)-2-piperidin-1-ylbenzamide
CID 118569665
N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-(4-methylpentyl)-2-pyrrolidin-1-ylbenzamide
CID 157255920
5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide
CID 118695250
ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
CID 42751125
N-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]furan-2-carboxamide
CID 1320461
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
CID 167442574
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
5-(dimethylsulfamoyl)-N-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-pyrrolidin-1-ylbenzamide
CID 148618893
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide (CID 152826679) is 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide is [C-]#[N+]Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc3c(c2)C(C)=CC(=O)C3)c1.
What is the InChIKey of 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is SVFMEYCMUVGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-16-11-20(28)13-18-6-7-19(14-21(16)18)26-24(29)22-12-17(15-25-2)5-8-23(22)27-9-3-4-10-27/h5-8,11-12,14H,3-4,9-10,13,15H2,1H3,(H,26,29).
What are the key properties of 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide?
5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 385.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 152826679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).