2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C24H29N3O3 — CID 118929084

About 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 118929084) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
• PubChem CID: 118929084
• Molecular Formula: C24H29N3O3
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.22
• IUPAC Name: 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
• SMILES: CC(=O)N1CCc2cc(C(=O)NCC(O)CNC3Cc4ccccc4C3)ccc2C1
• InChI: InChI=1S/C24H29N3O3/c1-16(28)27-9-8-19-10-20(6-7-21(19)15-27)24(30)26-14-23(29)13-25-22-11-17-4-2-3-5-18(17)12-22/h2-7,10,22-23,25,29H,8-9,11-15H2,1H3,(H,26,30)
• InChIKey: XFBMCQWHIUWALX-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The IUPAC name of 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 118929084) is 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

What is the SMILES notation for 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The canonical SMILES for 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CC(=O)N1CCc2cc(C(=O)NCC(O)CNC3Cc4ccccc4C3)ccc2C1.

What is the InChIKey of 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

The InChIKey is XFBMCQWHIUWALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16(28)27-9-8-19-10-20(6-7-21(19)15-27)24(30)26-14-23(29)13-25-22-11-17-4-2-3-5-18(17)12-22/h2-7,10,22-23,25,29H,8-9,11-15H2,1H3,(H,26,30).

What are the key properties of 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?

2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 118929084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).