1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride

C32H34ClN3O4 — CID 90961494

About 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride

1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride (PubChem CID 90961494) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
• PubChem CID: 90961494
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
• SMILES: CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)nc1.Cl
• InChI: InChI=1S/C32H33N3O4.ClH/c1-21(36)23-13-16-30(33-18-23)39-25-14-11-22(12-15-25)17-32(2,3)34-19-24(37)20-38-29-10-6-9-28-31(29)26-7-4-5-8-27(26)35-28;/h4-16,18,24,34-35,37H,17,19-20H2,1-3H3;1H/t24-;/m0./s1
• InChIKey: NMIRNKYWYBGGLQ-JIDHJSLPSA-N
• XLogP: 6.48
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride?

The IUPAC name of 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride (CID 90961494) is 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride.

What is the SMILES notation for 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride?

The canonical SMILES for 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride is CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)nc1.Cl.

What is the InChIKey of 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride?

The InChIKey is NMIRNKYWYBGGLQ-JIDHJSLPSA-N. The full InChI is InChI=1S/C32H33N3O4.ClH/c1-21(36)23-13-16-30(33-18-23)39-25-14-11-22(12-15-25)17-32(2,3)34-19-24(37)20-38-29-10-6-9-28-31(29)26-7-4-5-8-27(26)35-28;/h4-16,18,24,34-35,37H,17,19-20H2,1-3H3;1H/t24-;/m0./s1.

What are the key properties of 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride?

1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride has a molecular weight of 560.09 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride is sourced from PubChem (CID 90961494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).