N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide

C26H28N4O4 — CID 57411212

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide
SMILESCc1ccc(NC(=O)N2CCOC(CO)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H28N4O4/c1-16-2-7-21(28-26(33)30-8-9-34-22(14-30)15-31)12-23(16)19-6-5-18-11-24(27-13-20(18)10-19)29-25(32)17-3-4-17/h2,5-7,10-13,17,22,31H,3-4,8-9,14-15H2,1H3,(H,28,33)(H,27,29,32)
InChIKeyUFLBJYGCWWASSV-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.78
Rot. Bonds5

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide (PubChem CID 57411212) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide
PubChem CID57411212
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide
SMILESCc1ccc(NC(=O)N2CCOC(CO)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H28N4O4/c1-16-2-7-21(28-26(33)30-8-9-34-22(14-30)15-31)12-23(16)19-6-5-18-11-24(27-13-20(18)10-19)29-25(32)17-3-4-17/h2,5-7,10-13,17,22,31H,3-4,8-9,14-15H2,1H3,(H,28,33)(H,27,29,32)
InChIKeyUFLBJYGCWWASSV-UHFFFAOYSA-N
XLogP3.78
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
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]-2-(hydroxymethyl)morpholine-4-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide (CID 57411212) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide is Cc1ccc(NC(=O)N2CCOC(CO)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
The InChIKey is UFLBJYGCWWASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-16-2-7-21(28-26(33)30-8-9-34-22(14-30)15-31)12-23(16)19-6-5-18-11-24(27-13-20(18)10-19)29-25(32)17-3-4-17/h2,5-7,10-13,17,22,31H,3-4,8-9,14-15H2,1H3,(H,28,33)(H,27,29,32).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]-2-(hydroxymethyl)morpholine-4-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 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]-2-(hydroxymethyl)morpholine-4-carboxamide is sourced from PubChem (CID 57411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).