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

C28H35N3O — CID 135259588

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

2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile (PubChem CID 135259588) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile
• PubChem CID: 135259588
• Molecular Formula: C28H35N3O
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.28
• IUPAC Name: 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile
• SMILES: N#CCC1CC[C@H](NCCC2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
• InChI: InChI=1S/C28H35N3O/c29-17-12-22-10-11-25(24-8-2-1-7-23(22)24)30-19-15-27(26-9-3-6-18-31-26)16-20-32-28(21-27)13-4-5-14-28/h1-3,6-9,18,22,25,30H,4-5,10-16,19-21H2/t22?,25-,27?/m0/s1
• InChIKey: GGJFSIWVEDPXMA-SXFAGYSOSA-N
• XLogP: 5.95
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile (CID 135259588) is 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile.

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

The canonical SMILES for 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile is N#CCC1CC[C@H](NCCC2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.

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

The InChIKey is GGJFSIWVEDPXMA-SXFAGYSOSA-N. The full InChI is InChI=1S/C28H35N3O/c29-17-12-22-10-11-25(24-8-2-1-7-23(22)24)30-19-15-27(26-9-3-6-18-31-26)16-20-32-28(21-27)13-4-5-14-28/h1-3,6-9,18,22,25,30H,4-5,10-16,19-21H2/t22?,25-,27?/m0/s1.

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

2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile has a molecular weight of 429.61 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetonitrile is sourced from PubChem (CID 135259588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).