N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide

C22H27N5O4 — CID 10137222

IUPACN-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2ccncc2c1)C(=O)c1noc(OCCN(C)C)n1
InChIInChI=1S/C22H27N5O4/c1-14(2)11-18(19(28)20-25-22(31-26-20)30-10-9-27(3)4)24-21(29)16-6-5-15-7-8-23-13-17(15)12-16/h5-8,12-14,18H,9-11H2,1-4H3,(H,24,29)
InChIKeyDCQKTHXTPSTSQC-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.59
Rot. Bonds10

About N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide

N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide (PubChem CID 10137222) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide
PubChem CID10137222
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2ccncc2c1)C(=O)c1noc(OCCN(C)C)n1
InChIInChI=1S/C22H27N5O4/c1-14(2)11-18(19(28)20-25-22(31-26-20)30-10-9-27(3)4)24-21(29)16-6-5-15-7-8-23-13-17(15)12-16/h5-8,12-14,18H,9-11H2,1-4H3,(H,24,29)
InChIKeyDCQKTHXTPSTSQC-UHFFFAOYSA-N
XLogP2.59
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide (CID 10137222) is N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide is CC(C)CC(NC(=O)c1ccc2ccncc2c1)C(=O)c1noc(OCCN(C)C)n1.
What is the InChIKey of N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide?
The InChIKey is DCQKTHXTPSTSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14(2)11-18(19(28)20-25-22(31-26-20)30-10-9-27(3)4)24-21(29)16-6-5-15-7-8-23-13-17(15)12-16/h5-8,12-14,18H,9-11H2,1-4H3,(H,24,29).
What are the key properties of N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide?
N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(dimethylamino)ethoxy]-1,2,4-oxadiazol-3-yl]-4-methyl-1-oxopentan-2-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 10137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).