[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

C21H33NO2 — CID 118877312

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCCOCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIInChI=1S/C21H33NO2/c1-2-24-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-23/h7-8,13,16,20,23H,2-6,9-12,14-15,22H2,1H3/t16-,20-,21+/m0/s1
InChIKeyPYZTXDCPUPYILV-ORYQWCPZSA-N
MW331.50 g/mol
LogP3.57
Rot. Bonds7

About [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 118877312) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID118877312
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCCOCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIInChI=1S/C21H33NO2/c1-2-24-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-23/h7-8,13,16,20,23H,2-6,9-12,14-15,22H2,1H3/t16-,20-,21+/m0/s1
InChIKeyPYZTXDCPUPYILV-ORYQWCPZSA-N
XLogP3.57
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol with MolForge

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Related Compounds

Bms-986104
CID 77050638
BMS-986104 derivative 24
CID 118877392
(R)-2-amino-2-((R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 25192005
((1R,3S)-1-amino-3-((R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methyl dihydrogen phosphate
CID 78321974
[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877584
[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
CID 118877603
2-amino-3-hydroxy-2-((R)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 25192001
(R)-2-amino-2-((S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl)propyl dihydrogen phosphate
CID 46884020
[1-Amino-3-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 90343550
((1R,3S)-1-amino-3-(6-(heptyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol
CID 118877258
((1R,3S)-1-amino-3-((R)-6-((E)-hex-3-en-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl)methanol
CID 118877299
[(1R,3S)-1-amino-3-(6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877398

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 118877312) is [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is CCOCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is PYZTXDCPUPYILV-ORYQWCPZSA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-24-11-3-4-16-5-6-18-13-19(8-7-17(18)12-16)20-9-10-21(22,14-20)15-23/h7-8,13,16,20,23H,2-6,9-12,14-15,22H2,1H3/t16-,20-,21+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 331.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 118877312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).