(1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C30H40N2O2 — CID 135270637

About (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 135270637) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 135270637
• Molecular Formula: C30H40N2O2
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.31
• IUPAC Name: (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: CCCO[C@H]1CC[C@H](NC/C=C/[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
• InChI: InChI=1S/C30H40N2O2/c1-2-21-33-27-14-13-26(24-10-3-4-11-25(24)27)31-20-9-15-29(28-12-5-8-19-32-28)18-22-34-30(23-29)16-6-7-17-30/h3-5,8-12,15,19,26-27,31H,2,6-7,13-14,16-18,20-23H2,1H3/b15-9+/t26-,27-,29+/m0/s1
• InChIKey: XEGPNDHOZKXBMM-UXRNYXASSA-N
• XLogP: 6.59
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine?

The IUPAC name of (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 135270637) is (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

What is the SMILES notation for (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine?

The canonical SMILES for (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CCCO[C@H]1CC[C@H](NC/C=C/[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.

What is the InChIKey of (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine?

The InChIKey is XEGPNDHOZKXBMM-UXRNYXASSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-2-21-33-27-14-13-26(24-10-3-4-11-25(24)27)31-20-9-15-29(28-12-5-8-19-32-28)18-22-34-30(23-29)16-6-7-17-30/h3-5,8-12,15,19,26-27,31H,2,6-7,13-14,16-18,20-23H2,1H3/b15-9+/t26-,27-,29+/m0/s1.

What are the key properties of (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine?

(1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 460.66 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-4-propoxy-N-[(E)-3-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]prop-2-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 135270637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).