2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide

C27H36N6O2 — CID 58135106

IUPAC2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2cnn(C)c2cc1C
InChIInChI=1S/C27H36N6O2/c1-5-6-9-12-28-26(34)18-32(24-14-23-15-29-30(3)25(23)13-20(24)2)19-27(35)31(4)33-16-21-10-7-8-11-22(21)17-33/h7-8,10-11,13-15H,5-6,9,12,16-19H2,1-4H3,(H,28,34)
InChIKeyNGKQBTWTWFEDAN-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.38
Rot. Bonds10

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide (PubChem CID 58135106) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide
PubChem CID58135106
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2cnn(C)c2cc1C
InChIInChI=1S/C27H36N6O2/c1-5-6-9-12-28-26(34)18-32(24-14-23-15-29-30(3)25(23)13-20(24)2)19-27(35)31(4)33-16-21-10-7-8-11-22(21)17-33/h7-8,10-11,13-15H,5-6,9,12,16-19H2,1-4H3,(H,28,34)
InChIKeyNGKQBTWTWFEDAN-UHFFFAOYSA-N
XLogP3.38
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.38
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-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide?
The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide (CID 58135106) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide.
What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide?
The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2cnn(C)c2cc1C.
What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide?
The InChIKey is NGKQBTWTWFEDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-5-6-9-12-28-26(34)18-32(24-14-23-15-29-30(3)25(23)13-20(24)2)19-27(35)31(4)33-16-21-10-7-8-11-22(21)17-33/h7-8,10-11,13-15H,5-6,9,12,16-19H2,1-4H3,(H,28,34).
What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide?
2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide has a molecular weight of 476.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(1,6-dimethylindazol-5-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).