N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C18H29N3O2 — CID 71989948

IUPACN-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCN(CCCNC(=O)N1CC2CC=CCC2C1)C(=O)C1CCC1
InChIInChI=1S/C18H29N3O2/c1-20(17(22)14-8-4-9-14)11-5-10-19-18(23)21-12-15-6-2-3-7-16(15)13-21/h2-3,14-16H,4-13H2,1H3,(H,19,23)
InChIKeyBAICABUWTCYYSU-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.24
Rot. Bonds5

About N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71989948) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71989948
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCN(CCCNC(=O)N1CC2CC=CCC2C1)C(=O)C1CCC1
InChIInChI=1S/C18H29N3O2/c1-20(17(22)14-8-4-9-14)11-5-10-19-18(23)21-12-15-6-2-3-7-16(15)13-21/h2-3,14-16H,4-13H2,1H3,(H,19,23)
InChIKeyBAICABUWTCYYSU-UHFFFAOYSA-N
XLogP2.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71989948) is N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CN(CCCNC(=O)N1CC2CC=CCC2C1)C(=O)C1CCC1.
What is the InChIKey of N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is BAICABUWTCYYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-20(17(22)14-8-4-9-14)11-5-10-19-18(23)21-12-15-6-2-3-7-16(15)13-21/h2-3,14-16H,4-13H2,1H3,(H,19,23).
What are the key properties of N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71989948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).