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

C29H40N2O2 — CID 129049556

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

(1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 129049556) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: (1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 129049556
• Molecular Formula: C29H40N2O2
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.31
• IUPAC Name: (1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: CCCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
• InChI: InChI=1S/C29H40N2O2/c1-2-20-32-26-13-12-25(23-9-3-4-10-24(23)26)30-19-16-28(27-11-5-8-18-31-27)17-21-33-29(22-28)14-6-7-15-29/h3-5,8-11,18,25-26,30H,2,6-7,12-17,19-22H2,1H3/t25-,26-,28+/m0/s1
• InChIKey: JMIONRUOFFQXRS-UNCTUWKVSA-N
• XLogP: 6.43
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 129049556) is (1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

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

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

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

The InChIKey is JMIONRUOFFQXRS-UNCTUWKVSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-2-20-32-26-13-12-25(23-9-3-4-10-24(23)26)30-19-16-28(27-11-5-8-18-31-27)17-21-33-29(22-28)14-6-7-15-29/h3-5,8-11,18,25-26,30H,2,6-7,12-17,19-22H2,1H3/t25-,26-,28+/m0/s1.

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

(1S,4S)-4-propoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 448.65 g/mol, XLogP of 6.43, 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-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 129049556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).