1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H33N5O — CID 176981612

About 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 176981612) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 176981612
• Molecular Formula: C32H33N5O
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.27
• IUPAC Name: 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(NC2CCc3cc(-n4c(-c5ccccc5)nc5ccc(C6CC6)nc54)ccc32)CC1
• InChI: InChI=1S/C32H33N5O/c1-2-30(38)36-18-16-24(17-19-36)33-28-13-10-23-20-25(11-12-26(23)28)37-31(22-6-4-3-5-7-22)35-29-15-14-27(21-8-9-21)34-32(29)37/h2-7,11-12,14-15,20-21,24,28,33H,1,8-10,13,16-19H2
• InChIKey: HNKKIINASDNFIS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 176981612) is 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(NC2CCc3cc(-n4c(-c5ccccc5)nc5ccc(C6CC6)nc54)ccc32)CC1.

What is the InChIKey of 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HNKKIINASDNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-2-30(38)36-18-16-24(17-19-36)33-28-13-10-23-20-25(11-12-26(23)28)37-31(22-6-4-3-5-7-22)35-29-15-14-27(21-8-9-21)34-32(29)37/h2-7,11-12,14-15,20-21,24,28,33H,1,8-10,13,16-19H2.

What are the key properties of 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 503.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(5-cyclopropyl-2-phenylimidazo[4,5-b]pyridin-3-yl)-2,3-dihydro-1H-inden-1-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176981612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).