3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide

C26H27N3O3 — CID 67975023

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O3/c1-16-2-3-20(26(31)28-22-8-10-32-11-9-22)13-23(16)19-7-6-18-14-24(27-15-21(18)12-19)29-25(30)17-4-5-17/h2-3,6-7,12-15,17,22H,4-5,8-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyLQLBXPFIRYGTME-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.47
Rot. Bonds5

About 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide (PubChem CID 67975023) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
PubChem CID67975023
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C(=O)NC2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O3/c1-16-2-3-20(26(31)28-22-8-10-32-11-9-22)13-23(16)19-7-6-18-14-24(27-15-21(18)12-19)29-25(30)17-4-5-17/h2-3,6-7,12-15,17,22H,4-5,8-11H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyLQLBXPFIRYGTME-UHFFFAOYSA-N
XLogP4.47
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide (CID 67975023) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide is Cc1ccc(C(=O)NC2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide?
The InChIKey is LQLBXPFIRYGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-2-3-20(26(31)28-22-8-10-32-11-9-22)13-23(16)19-7-6-18-14-24(27-15-21(18)12-19)29-25(30)17-4-5-17/h2-3,6-7,12-15,17,22H,4-5,8-11H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide has a molecular weight of 429.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 67975023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).