3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C29H36N6O2 — CID 174089273

About 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 174089273) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 174089273
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)C(=CN)/C=N/CC(C)(C)O)CC4)cc12
• InChI: InChI=1S/C29H36N6O2/c1-18-13-33-27-23(18)11-21(15-34-27)20-9-19-6-8-35(16-25(19)24(10-20)26-5-4-7-32-26)28(36)22(12-30)14-31-17-29(2,3)37/h9-15,26,32,37H,4-8,16-17,30H2,1-3H3,(H,33,34)/b22-12?,31-14+/t26-/m0/s1
• InChIKey: HNAMMIYBMUKNES-FWDRBLJMSA-N
• XLogP: 3.53
• TPSA: 119.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 174089273) is 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)C(=CN)/C=N/CC(C)(C)O)CC4)cc12.

What is the InChIKey of 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is HNAMMIYBMUKNES-FWDRBLJMSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-18-13-33-27-23(18)11-21(15-34-27)20-9-19-6-8-35(16-25(19)24(10-20)26-5-4-7-32-26)28(36)22(12-30)14-31-17-29(2,3)37/h9-15,26,32,37H,4-8,16-17,30H2,1-3H3,(H,33,34)/b22-12?,31-14+/t26-/m0/s1.

What are the key properties of 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 500.65 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 174089273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).