(1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde

C56H76N4O5 — CID 161135348

IUPAC(1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde
SMILESCCO[C@H]1CC[C@H](N)c2ccccc21.CCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.O=CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C28H38N2O2.C16H21NO2.C12H17NO/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;18-11-8-15(14-5-1-4-10-17-14)9-12-19-16(13-15)6-2-3-7-16;1-2-14-12-8-7-11(13)9-5-3-4-6-10(9)12/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3;1,4-5,10-11H,2-3,6-9,12-13H2;3-6,11-12H,2,7-8,13H2,1H3/t24-,25-,27+;15-;11-,12-/m010/s1
InChIKeyUMSJELRFCQRLMN-ZCCOXHNASA-N
MW885.25 g/mol
LogP11.62
Rot. Bonds12

About (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde

(1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde (PubChem CID 161135348) has the molecular formula C56H76N4O5 and a molecular weight of 885.25 g/mol. Its IUPAC name is (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde.

Molecular Properties

Compound Name(1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde
PubChem CID161135348
Molecular FormulaC56H76N4O5
Molecular Weight885.25 g/mol
Exact Mass884.58
IUPAC Name(1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde
SMILESCCO[C@H]1CC[C@H](N)c2ccccc21.CCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.O=CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIInChI=1S/C28H38N2O2.C16H21NO2.C12H17NO/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;18-11-8-15(14-5-1-4-10-17-14)9-12-19-16(13-15)6-2-3-7-16;1-2-14-12-8-7-11(13)9-5-3-4-6-10(9)12/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3;1,4-5,10-11H,2-3,6-9,12-13H2;3-6,11-12H,2,7-8,13H2,1H3/t24-,25-,27+;15-;11-,12-/m010/s1
InChIKeyUMSJELRFCQRLMN-ZCCOXHNASA-N
XLogP11.62
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.25
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde?
The IUPAC name of (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde (CID 161135348) is (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde.
What is the SMILES notation for (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde?
The canonical SMILES for (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde is CCO[C@H]1CC[C@H](N)c2ccccc21.CCO[C@H]1CC[C@H](NCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c2ccccc21.O=CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.
What is the InChIKey of (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde?
The InChIKey is UMSJELRFCQRLMN-ZCCOXHNASA-N. The full InChI is InChI=1S/C28H38N2O2.C16H21NO2.C12H17NO/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;18-11-8-15(14-5-1-4-10-17-14)9-12-19-16(13-15)6-2-3-7-16;1-2-14-12-8-7-11(13)9-5-3-4-6-10(9)12/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3;1,4-5,10-11H,2-3,6-9,12-13H2;3-6,11-12H,2,7-8,13H2,1H3/t24-,25-,27+;15-;11-,12-/m010/s1.
What are the key properties of (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde?
(1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde has a molecular weight of 885.25 g/mol, XLogP of 11.62, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-ethoxy-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-ethoxy-1,2,3,4-tetrahydronaphthalen-1-amine;2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]acetaldehyde is sourced from PubChem (CID 161135348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).