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

C28H38N2O2 — CID 135259557

IUPAC(1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[2H]C([2H])([2H])C([2H])([2H])O[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
InChIInChI=1S/C28H38N2O2/c1-2-31-25-13-12-24(22-9-3-4-10-23(22)25)29-19-16-27(26-11-5-8-18-30-26)17-20-32-28(21-27)14-6-7-15-28/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3/t24-,25-,27+/m0/s1/i1D3,2D2
InChIKeyYUMLNLMFBWBKSK-CMRBVRPDSA-N
MW439.65 g/mol
LogP6.03
Rot. Bonds8

About (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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-(1,1,2,2,2-pentadeuterioethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 135259557) has the molecular formula C28H38N2O2 and a molecular weight of 439.65 g/mol. Its IUPAC name is (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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-(1,1,2,2,2-pentadeuterioethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID135259557
Molecular FormulaC28H38N2O2
Molecular Weight439.65 g/mol
Exact Mass439.32
IUPAC Name(1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[2H]C([2H])([2H])C([2H])([2H])O[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
InChIInChI=1S/C28H38N2O2/c1-2-31-25-13-12-24(22-9-3-4-10-23(22)25)29-19-16-27(26-11-5-8-18-30-26)17-20-32-28(21-27)14-6-7-15-28/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3/t24-,25-,27+/m0/s1/i1D3,2D2
InChIKeyYUMLNLMFBWBKSK-CMRBVRPDSA-N
XLogP6.03
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(R)-N-(Naphthalen-2-ylmethyl)-2-(9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 68314562
US11124523, Example (+)-26
CID 148630676
US11124523, Example (+)-27
CID 148326063
Tegileridine
CID 129049969
US11124523, Example (+)-11
CID 155054282
(1S,4S)-4-(2-fluoroethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 129049965
(1S,4S)-4-(2-fluoroethoxy)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 135259571
Tegileridine fumarate
CID 135357058
(1S,4S)-4-[(2S)-2-[5-(2,6-diethylphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2-methoxyethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 140570762
tert-butyl N-[(1S,4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]carbamate
CID 140928240
1-[(4S)-4-(2-fluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]methanimine
CID 146394773
(1S)-4-(2-fluoroethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 148839357

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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-(1,1,2,2,2-pentadeuterioethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 135259557) is (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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-(1,1,2,2,2-pentadeuterioethoxy)-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-(1,1,2,2,2-pentadeuterioethoxy)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is [2H]C([2H])([2H])C([2H])([2H])O[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.
What is the InChIKey of (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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 YUMLNLMFBWBKSK-CMRBVRPDSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-2-31-25-13-12-24(22-9-3-4-10-23(22)25)29-19-16-27(26-11-5-8-18-30-26)17-20-32-28(21-27)14-6-7-15-28/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3/t24-,25-,27+/m0/s1/i1D3,2D2.
What are the key properties of (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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-(1,1,2,2,2-pentadeuterioethoxy)-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 439.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(1,1,2,2,2-pentadeuterioethoxy)-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 135259557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).