N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide

C25H25N3O4 — CID 57411325

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(NC(=O)C2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O4/c1-15-2-7-20(27-25(30)22-14-31-8-9-32-22)12-21(15)18-6-5-17-11-23(26-13-19(17)10-18)28-24(29)16-3-4-16/h2,5-7,10-13,16,22H,3-4,8-9,14H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyKAEZRAWJVXAPDA-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.91
Rot. Bonds5

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide (PubChem CID 57411325) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide
PubChem CID57411325
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(NC(=O)C2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O4/c1-15-2-7-20(27-25(30)22-14-31-8-9-32-22)12-21(15)18-6-5-17-11-23(26-13-19(17)10-18)28-24(29)16-3-4-16/h2,5-7,10-13,16,22H,3-4,8-9,14H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyKAEZRAWJVXAPDA-UHFFFAOYSA-N
XLogP3.91
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide (CID 57411325) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide is Cc1ccc(NC(=O)C2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is KAEZRAWJVXAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-2-7-20(27-25(30)22-14-31-8-9-32-22)12-21(15)18-6-5-17-11-23(26-13-19(17)10-18)28-24(29)16-3-4-16/h2,5-7,10-13,16,22H,3-4,8-9,14H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 57411325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).