N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C21H28N2O4 — CID 3244153

IUPACN-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NC2CCCCCC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H28N2O4/c1-4-23-13-17(20(24)22-14-9-7-5-6-8-10-14)15-11-18(26-2)19(27-3)12-16(15)21(23)25/h11-14H,4-10H2,1-3H3,(H,22,24)
InChIKeyUDYUIZCTABUGKG-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.49
Rot. Bonds5

About N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 3244153) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID3244153
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NC2CCCCCC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H28N2O4/c1-4-23-13-17(20(24)22-14-9-7-5-6-8-10-14)15-11-18(26-2)19(27-3)12-16(15)21(23)25/h11-14H,4-10H2,1-3H3,(H,22,24)
InChIKeyUDYUIZCTABUGKG-UHFFFAOYSA-N
XLogP3.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 3244153) is N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)NC2CCCCCC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is UDYUIZCTABUGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-23-13-17(20(24)22-14-9-7-5-6-8-10-14)15-11-18(26-2)19(27-3)12-16(15)21(23)25/h11-14H,4-10H2,1-3H3,(H,22,24).
What are the key properties of N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3244153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).