N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C25H30N2O4 — CID 15989063

IUPACN-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-19-14-13-17(22(15-19)31-2)16-27-23(20-11-7-8-12-21(20)25(27)29)24(28)26-18-9-5-3-4-6-10-18/h7-8,11-15,18,23H,3-6,9-10,16H2,1-2H3,(H,26,28)
InChIKeyNKRMTHYQTCNTKQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.24
Rot. Bonds6

About N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 15989063) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID15989063
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-19-14-13-17(22(15-19)31-2)16-27-23(20-11-7-8-12-21(20)25(27)29)24(28)26-18-9-5-3-4-6-10-18/h7-8,11-15,18,23H,3-6,9-10,16H2,1-2H3,(H,26,28)
InChIKeyNKRMTHYQTCNTKQ-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 15989063) is N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCC2)c(OC)c1.
What is the InChIKey of N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is NKRMTHYQTCNTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-19-14-13-17(22(15-19)31-2)16-27-23(20-11-7-8-12-21(20)25(27)29)24(28)26-18-9-5-3-4-6-10-18/h7-8,11-15,18,23H,3-6,9-10,16H2,1-2H3,(H,26,28).
What are the key properties of N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 15989063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).