1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one

C22H28N4O2 — CID 55888396

About 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 55888396) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one
• PubChem CID: 55888396
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC(C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)CC1
• InChI: InChI=1S/C22H28N4O2/c1-2-4-20(27)25-11-8-17(9-12-25)22(28)26-13-6-16(7-14-26)19-15-24-21-18(19)5-3-10-23-21/h3,5-6,10,15,17H,2,4,7-9,11-14H2,1H3,(H,23,24)
• InChIKey: HTYKQCQCFZUUBE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 55888396) is 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)CC1.

What is the InChIKey of 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one?

The InChIKey is HTYKQCQCFZUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-4-20(27)25-11-8-17(9-12-25)22(28)26-13-6-16(7-14-26)19-15-24-21-18(19)5-3-10-23-21/h3,5-6,10,15,17H,2,4,7-9,11-14H2,1H3,(H,23,24).

What are the key properties of 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one?

1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55888396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).