(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol

C31H36N2O4 — CID 1179349

About (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol

(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol (PubChem CID 1179349) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
• PubChem CID: 1179349
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
• SMILES: O[C@H](COc1ccc2ccccc2c1)CN1CCCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C31H36N2O4/c34-28(22-36-30-12-10-24-6-1-3-8-26(24)18-30)20-32-14-5-15-33(17-16-32)21-29(35)23-37-31-13-11-25-7-2-4-9-27(25)19-31/h1-4,6-13,18-19,28-29,34-35H,5,14-17,20-23H2/t28-,29+
• InChIKey: QGGSJFJKVFNWPD-ISILISOKSA-N
• XLogP: 4.18
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol?

The IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol (CID 1179349) is (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol.

What is the SMILES notation for (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol?

The canonical SMILES for (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol is O[C@H](COc1ccc2ccccc2c1)CN1CCCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1.

What is the InChIKey of (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol?

The InChIKey is QGGSJFJKVFNWPD-ISILISOKSA-N. The full InChI is InChI=1S/C31H36N2O4/c34-28(22-36-30-12-10-24-6-1-3-8-26(24)18-30)20-32-14-5-15-33(17-16-32)21-29(35)23-37-31-13-11-25-7-2-4-9-27(25)19-31/h1-4,6-13,18-19,28-29,34-35H,5,14-17,20-23H2/t28-,29+.

What are the key properties of (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol?

(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol has a molecular weight of 500.64 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol is sourced from PubChem (CID 1179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).