2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide

C30H41N5O3 — CID 58135134

IUPAC2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)N(CC)C(=O)CC2
InChIInChI=1S/C30H41N5O3/c1-5-7-10-15-31-28(36)20-33(21-30(38)32(4)34-18-24-11-8-9-12-25(24)19-34)26-17-23-13-14-29(37)35(6-2)27(23)16-22(26)3/h8-9,11-12,16-17H,5-7,10,13-15,18-21H2,1-4H3,(H,31,36)
InChIKeyYRCZBTLZWDFRPN-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.80
Rot. Bonds11

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide (PubChem CID 58135134) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide
PubChem CID58135134
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)N(CC)C(=O)CC2
InChIInChI=1S/C30H41N5O3/c1-5-7-10-15-31-28(36)20-33(21-30(38)32(4)34-18-24-11-8-9-12-25(24)19-34)26-17-23-13-14-29(37)35(6-2)27(23)16-22(26)3/h8-9,11-12,16-17H,5-7,10,13-15,18-21H2,1-4H3,(H,31,36)
InChIKeyYRCZBTLZWDFRPN-UHFFFAOYSA-N
XLogP3.80
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-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-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide?
The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide (CID 58135134) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide.
What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide?
The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2c(cc1C)N(CC)C(=O)CC2.
What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide?
The InChIKey is YRCZBTLZWDFRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-5-7-10-15-31-28(36)20-33(21-30(38)32(4)34-18-24-11-8-9-12-25(24)19-34)26-17-23-13-14-29(37)35(6-2)27(23)16-22(26)3/h8-9,11-12,16-17H,5-7,10,13-15,18-21H2,1-4H3,(H,31,36).
What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide?
2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide has a molecular weight of 519.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1-ethyl-7-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).