2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide

C30H38N6O2 — CID 58135399

IUPAC2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(N)nc2)cc1C
InChIInChI=1S/C30H38N6O2/c1-4-5-8-15-32-29(37)20-35(21-30(38)34(3)36-18-25-9-6-7-10-26(25)19-36)27-13-11-23(16-22(27)2)24-12-14-28(31)33-17-24/h6-7,9-14,16-17H,4-5,8,15,18-21H2,1-3H3,(H2,31,33)(H,32,37)
InChIKeyXBMRWKUEBUMPSR-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.14
Rot. Bonds11

About 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide

2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide (PubChem CID 58135399) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide
PubChem CID58135399
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(N)nc2)cc1C
InChIInChI=1S/C30H38N6O2/c1-4-5-8-15-32-29(37)20-35(21-30(38)34(3)36-18-25-9-6-7-10-26(25)19-36)27-13-11-23(16-22(27)2)24-12-14-28(31)33-17-24/h6-7,9-14,16-17H,4-5,8,15,18-21H2,1-3H3,(H2,31,33)(H,32,37)
InChIKeyXBMRWKUEBUMPSR-UHFFFAOYSA-N
XLogP4.14
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide?
The IUPAC name of 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide (CID 58135399) is 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide.
What is the SMILES notation for 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide?
The canonical SMILES for 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(N)nc2)cc1C.
What is the InChIKey of 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide?
The InChIKey is XBMRWKUEBUMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-4-5-8-15-32-29(37)20-35(21-30(38)34(3)36-18-25-9-6-7-10-26(25)19-36)27-13-11-23(16-22(27)2)24-12-14-28(31)33-17-24/h6-7,9-14,16-17H,4-5,8,15,18-21H2,1-3H3,(H2,31,33)(H,32,37).
What are the key properties of 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide?
2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide has a molecular weight of 514.67 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-3-pyridinyl)-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino]-N-pentylacetamide is sourced from PubChem (CID 58135399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).