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

C27H36N2O2 — CID 129049564

IUPAC(1S,4S)-4-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
InChIInChI=1S/C27H36N2O2/c1-30-24-12-11-23(21-8-2-3-9-22(21)24)28-18-15-26(25-10-4-7-17-29-25)16-19-31-27(20-26)13-5-6-14-27/h2-4,7-10,17,23-24,28H,5-6,11-16,18-20H2,1H3/t23-,24-,26+/m0/s1
InChIKeyPGNURDTWXSVADN-KYPHJKQUSA-N
MW420.60 g/mol
LogP5.64
Rot. Bonds6

About (1S,4S)-4-methoxy-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-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 129049564) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (1S,4S)-4-methoxy-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-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID129049564
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(1S,4S)-4-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21
InChIInChI=1S/C27H36N2O2/c1-30-24-12-11-23(21-8-2-3-9-22(21)24)28-18-15-26(25-10-4-7-17-29-25)16-19-31-27(20-26)13-5-6-14-27/h2-4,7-10,17,23-24,28H,5-6,11-16,18-20H2,1H3/t23-,24-,26+/m0/s1
InChIKeyPGNURDTWXSVADN-KYPHJKQUSA-N
XLogP5.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-4-methoxy-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-methoxy-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-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 129049564) is (1S,4S)-4-methoxy-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-methoxy-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-methoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.
What is the InChIKey of (1S,4S)-4-methoxy-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 PGNURDTWXSVADN-KYPHJKQUSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-30-24-12-11-23(21-8-2-3-9-22(21)24)28-18-15-26(25-10-4-7-17-29-25)16-19-31-27(20-26)13-5-6-14-27/h2-4,7-10,17,23-24,28H,5-6,11-16,18-20H2,1H3/t23-,24-,26+/m0/s1.
What are the key properties of (1S,4S)-4-methoxy-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-methoxy-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 420.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-methoxy-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 129049564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).