[(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H33N5O2 — CID 164912880

About [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 164912880) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 164912880
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)N3CCO[C@H](C)C3)CC4)cc12
• InChI: InChI=1S/C27H33N5O2/c1-17-13-29-26-22(17)12-21(14-30-26)20-10-19-5-7-31(27(33)32-8-9-34-18(2)15-32)16-24(19)23(11-20)25-4-3-6-28-25/h10-14,18,25,28H,3-9,15-16H2,1-2H3,(H,29,30)/t18-,25+/m1/s1
• InChIKey: IIZCWKMHPRURLW-CJAUYULYSA-N
• XLogP: 4.16
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 164912880) is [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)N3CCO[C@H](C)C3)CC4)cc12.

What is the InChIKey of [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is IIZCWKMHPRURLW-CJAUYULYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-17-13-29-26-22(17)12-21(14-30-26)20-10-19-5-7-31(27(33)32-8-9-34-18(2)15-32)16-24(19)23(11-20)25-4-3-6-28-25/h10-14,18,25,28H,3-9,15-16H2,1-2H3,(H,29,30)/t18-,25+/m1/s1.

What are the key properties of [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 164912880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).