N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide

C25H25N3O3 — CID 57411557

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(O)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O3/c1-15-3-8-20(27-24(30)25(31)9-2-10-25)13-21(15)18-7-6-17-12-22(26-14-19(17)11-18)28-23(29)16-4-5-16/h3,6-8,11-14,16,31H,2,4-5,9-10H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyKFYMUIABJNFZCN-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.41
Rot. Bonds5

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

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide (PubChem CID 57411557) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide
PubChem CID57411557
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(O)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O3/c1-15-3-8-20(27-24(30)25(31)9-2-10-25)13-21(15)18-7-6-17-12-22(26-14-19(17)11-18)28-23(29)16-4-5-16/h3,6-8,11-14,16,31H,2,4-5,9-10H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyKFYMUIABJNFZCN-UHFFFAOYSA-N
XLogP4.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-(5-fluoro-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 67974814
N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
N-[4-(Isoquinolin-7-Yl)pyridin-2-Yl]cyclopropanecarboxamide
CID 91667413
2,2-difluoro-N-(7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57410127
N-(7-(5-amino-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57410129
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]cyclobutanecarboxamide
CID 57410245
N-[7-[5-(dimethylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410727
(R)-N-(3-(3-(cyclopropanecarboxamido)isoquinolin-7-yl)-4-methylphenyl)tetrahydrofuran-2-carboxamide
CID 57411209
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
N-(3-(3-(cyclopropanecarboxamido)isoquinolin-7-yl)-4-methylphenyl)-2-(hydroxymethyl)morpholine-4-carboxamide
CID 57411212
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1,4-dioxane-2-carboxamide
CID 57411325
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]azetidine-1-carboxamide
CID 57411560

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide (CID 57411557) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide is Cc1ccc(NC(=O)C2(O)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide?
The InChIKey is KFYMUIABJNFZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-15-3-8-20(27-24(30)25(31)9-2-10-25)13-21(15)18-7-6-17-12-22(26-14-19(17)11-18)28-23(29)16-4-5-16/h3,6-8,11-14,16,31H,2,4-5,9-10H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-1-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 57411557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).