2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile

C28H35N3O2 — CID 129049913

About 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile

2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile (PubChem CID 129049913) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile
• PubChem CID: 129049913
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile
• SMILES: N#CCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
• InChI: InChI=1S/C28H35N3O2/c29-16-20-32-25-11-10-24(22-7-1-2-8-23(22)25)30-18-14-27(26-9-3-6-17-31-26)15-19-33-28(21-27)12-4-5-13-28/h1-3,6-9,17,24-25,30H,4-5,10-15,18-21H2/t24-,25-,27+/m0/s1
• InChIKey: VKGRPVLGAGHGQI-OHSXHVKISA-N
• XLogP: 5.54
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile (CID 129049913) is 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile is N#CCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.

What is the InChIKey of 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile?

The InChIKey is VKGRPVLGAGHGQI-OHSXHVKISA-N. The full InChI is InChI=1S/C28H35N3O2/c29-16-20-32-25-11-10-24(22-7-1-2-8-23(22)25)30-18-14-27(26-9-3-6-17-31-26)15-19-33-28(21-27)12-4-5-13-28/h1-3,6-9,17,24-25,30H,4-5,10-15,18-21H2/t24-,25-,27+/m0/s1.

What are the key properties of 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile?

2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile has a molecular weight of 445.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,4S)-4-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]acetonitrile is sourced from PubChem (CID 129049913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).