2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide

C31H42N6O2 — CID 58135194

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide (PubChem CID 58135194) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide
• PubChem CID: 58135194
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn3c(c2cc1C)CCCCC3
• InChI: InChI=1S/C31H42N6O2/c1-4-5-10-15-32-30(38)21-35(22-31(39)34(3)36-19-24-12-8-9-13-25(24)20-36)29-18-27-26(17-23(29)2)28-14-7-6-11-16-37(28)33-27/h8-9,12-13,17-18H,4-7,10-11,14-16,19-22H2,1-3H3,(H,32,38)
• InChIKey: IUWRESLCMVVHBE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?

The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide (CID 58135194) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide.

What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?

The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn3c(c2cc1C)CCCCC3.

What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?

The InChIKey is IUWRESLCMVVHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-4-5-10-15-32-30(38)21-35(22-31(39)34(3)36-19-24-12-8-9-13-25(24)20-36)29-18-27-26(17-23(29)2)28-14-7-6-11-16-37(28)33-27/h8-9,12-13,17-18H,4-7,10-11,14-16,19-22H2,1-3H3,(H,32,38).

What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide has a molecular weight of 530.72 g/mol, XLogP of 4.57, 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]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).