[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone

C28H30N4O3 — CID 125023205

About [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone

[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone (PubChem CID 125023205) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

• Compound Name: [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
• PubChem CID: 125023205
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
• SMILES: COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4cc[nH]c4n3)CC2)cc1OCc1ccccn1
• InChI: InChI=1S/C28H30N4O3/c1-34-25-10-8-22(18-26(25)35-19-24-6-2-3-13-29-24)28(33)32-15-4-5-20(12-16-32)17-23-9-7-21-11-14-30-27(21)31-23/h2-3,6-11,13-14,18,20H,4-5,12,15-17,19H2,1H3,(H,30,31)/t20-/m0/s1
• InChIKey: YWMCORMRGMTQNK-FQEVSTJZSA-N
• XLogP: 5.03
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?

The IUPAC name of [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone (CID 125023205) is [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone.

What is the SMILES notation for [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?

The canonical SMILES for [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone is COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4cc[nH]c4n3)CC2)cc1OCc1ccccn1.

What is the InChIKey of [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?

The InChIKey is YWMCORMRGMTQNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-34-25-10-8-22(18-26(25)35-19-24-6-2-3-13-29-24)28(33)32-15-4-5-20(12-16-32)17-23-9-7-21-11-14-30-27(21)31-23/h2-3,6-11,13-14,18,20H,4-5,12,15-17,19H2,1H3,(H,30,31)/t20-/m0/s1.

What are the key properties of [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone?

[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone has a molecular weight of 470.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 125023205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).