2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane

C31H44N6O2 — CID 159076452

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane
SMILESC.Cc1ccc(-c2cnn(C)c2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H40N6O2.CH4/c1-22(2)9-8-14-31-29(37)20-35(28-15-24(13-12-23(28)3)27-16-32-33(4)17-27)21-30(38)34(5)36-18-25-10-6-7-11-26(25)19-36;/h6-7,10-13,15-17,22H,8-9,14,18-21H2,1-5H3,(H,31,37);1H4
InChIKeyKAHSHJXDGNIZJR-UHFFFAOYSA-N
MW532.73 g/mol
LogP4.78
Rot. Bonds11

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane (PubChem CID 159076452) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane
PubChem CID159076452
Molecular FormulaC31H44N6O2
Molecular Weight532.73 g/mol
Exact Mass532.35
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane
SMILESC.Cc1ccc(-c2cnn(C)c2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H40N6O2.CH4/c1-22(2)9-8-14-31-29(37)20-35(28-15-24(13-12-23(28)3)27-16-32-33(4)17-27)21-30(38)34(5)36-18-25-10-6-7-11-26(25)19-36;/h6-7,10-13,15-17,22H,8-9,14,18-21H2,1-5H3,(H,31,37);1H4
InChIKeyKAHSHJXDGNIZJR-UHFFFAOYSA-N
XLogP4.78
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane (CID 159076452) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane is C.Cc1ccc(-c2cnn(C)c2)cc1N(CC(=O)NCCCC(C)C)CC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane?
The InChIKey is KAHSHJXDGNIZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2.CH4/c1-22(2)9-8-14-31-29(37)20-35(28-15-24(13-12-23(28)3)27-16-32-33(4)17-27)21-30(38)34(5)36-18-25-10-6-7-11-26(25)19-36;/h6-7,10-13,15-17,22H,8-9,14,18-21H2,1-5H3,(H,31,37);1H4.
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane has a molecular weight of 532.73 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(1-methylpyrazol-4-yl)anilino]-N-(4-methylpentyl)acetamide;methane is sourced from PubChem (CID 159076452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).