7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C30H32N8O3 — CID 141232994

About 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 141232994) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• PubChem CID: 141232994
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(CC(=O)N1CCCC1)CCC2
• InChI: InChI=1S/C30H32N8O3/c1-41-24-14-18-7-5-13-38(17-25(39)37-11-2-3-12-37)23(18)15-22(24)34-30-35-27-20(9-10-31-27)28(36-30)33-21-8-4-6-19-16-32-29(40)26(19)21/h4,6,8-10,14-15H,2-3,5,7,11-13,16-17H2,1H3,(H,32,40)(H3,31,33,34,35,36)
• InChIKey: JKAPLWKZJKPPGF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 141232994) is 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(CC(=O)N1CCCC1)CCC2.

What is the InChIKey of 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The InChIKey is JKAPLWKZJKPPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-41-24-14-18-7-5-13-38(17-25(39)37-11-2-3-12-37)23(18)15-22(24)34-30-35-27-20(9-10-31-27)28(36-30)33-21-8-4-6-19-16-32-29(40)26(19)21/h4,6,8-10,14-15H,2-3,5,7,11-13,16-17H2,1H3,(H,32,40)(H3,31,33,34,35,36).

What are the key properties of 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 552.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[[6-methoxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 141232994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).