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

C28H29N5O2 — CID 174160462

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

[(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate (PubChem CID 174160462) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate.

Molecular Properties

• Compound Name: [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate
• PubChem CID: 174160462
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate
• SMILES: Cc1cc(N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc(C4CCCN4)c3[C@@H]2OC=O)ccn1
• InChI: InChI=1S/C28H29N5O2/c1-17-14-31-27-23(17)13-21(15-32-27)20-11-19-6-9-33(22-5-8-29-18(2)10-22)28(35-16-34)26(19)24(12-20)25-4-3-7-30-25/h5,8,10-16,25,28,30H,3-4,6-7,9H2,1-2H3,(H,31,32)/t25?,28-/m0/s1
• InChIKey: GZGLVWZXCAWFSM-NMXAJACMSA-N
• XLogP: 4.90
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate (CID 174160462) is [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate.

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

The canonical SMILES for [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate is Cc1cc(N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc(C4CCCN4)c3[C@@H]2OC=O)ccn1.

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

The InChIKey is GZGLVWZXCAWFSM-NMXAJACMSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-17-14-31-27-23(17)13-21(15-32-27)20-11-19-6-9-33(22-5-8-29-18(2)10-22)28(35-16-34)26(19)24(12-20)25-4-3-7-30-25/h5,8,10-16,25,28,30H,3-4,6-7,9H2,1-2H3,(H,31,32)/t25?,28-/m0/s1.

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

[(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate has a molecular weight of 467.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(2-methyl-4-pyridinyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-1-yl] formate is sourced from PubChem (CID 174160462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).