N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide

C17H23N3O — CID 106770928

IUPACN-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide
SMILESCCNc1ncc(C(=O)NCC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23N3O/c1-5-18-15-13-9-7-6-8-12(13)14(10-19-15)16(21)20-11-17(2,3)4/h6-10H,5,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyFCXYQNZQKWYWHT-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.44
Rot. Bonds4

About N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide

N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide (PubChem CID 106770928) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide
PubChem CID106770928
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide
SMILESCCNc1ncc(C(=O)NCC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23N3O/c1-5-18-15-13-9-7-6-8-12(13)14(10-19-15)16(21)20-11-17(2,3)4/h6-10H,5,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyFCXYQNZQKWYWHT-UHFFFAOYSA-N
XLogP3.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide (CID 106770928) is N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide is CCNc1ncc(C(=O)NCC(C)(C)C)c2ccccc12.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide?
The InChIKey is FCXYQNZQKWYWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-5-18-15-13-9-7-6-8-12(13)14(10-19-15)16(21)20-11-17(2,3)4/h6-10H,5,11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide?
N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-(ethylamino)isoquinoline-4-carboxamide is sourced from PubChem (CID 106770928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).