N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide

C23H34N3O2+ — CID 4063441

IUPACN-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1CCC[NH+]1CCCC1
InChIInChI=1S/C23H33N3O2/c27-22(24-18-10-3-1-2-4-11-18)21-19-12-5-6-13-20(19)23(28)26(21)17-9-16-25-14-7-8-15-25/h5-6,12-13,18,21H,1-4,7-11,14-17H2,(H,24,27)/p+1
InChIKeyHPTRTDSCXNWREL-UHFFFAOYSA-O
MW384.54 g/mol
LogP2.09
Rot. Bonds6

About N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide

N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide (PubChem CID 4063441) has the molecular formula C23H34N3O2+ and a molecular weight of 384.54 g/mol. Its IUPAC name is N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide
PubChem CID4063441
Molecular FormulaC23H34N3O2+
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC NameN-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1CCC[NH+]1CCCC1
InChIInChI=1S/C23H33N3O2/c27-22(24-18-10-3-1-2-4-11-18)21-19-12-5-6-13-20(19)23(28)26(21)17-9-16-25-14-7-8-15-25/h5-6,12-13,18,21H,1-4,7-11,14-17H2,(H,24,27)/p+1
InChIKeyHPTRTDSCXNWREL-UHFFFAOYSA-O
XLogP2.09
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide (CID 4063441) is N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide is O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1CCC[NH+]1CCCC1.
What is the InChIKey of N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide?
The InChIKey is HPTRTDSCXNWREL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33N3O2/c27-22(24-18-10-3-1-2-4-11-18)21-19-12-5-6-13-20(19)23(28)26(21)17-9-16-25-14-7-8-15-25/h5-6,12-13,18,21H,1-4,7-11,14-17H2,(H,24,27)/p+1.
What are the key properties of N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide?
N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide has a molecular weight of 384.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 4063441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).