[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

C25H33NO4 — CID 175065518

IUPAC[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1ccc(OCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)cc1OC
InChIInChI=1S/C25H33NO4/c1-28-23-8-7-22(13-24(23)29-2)30-15-17-3-4-19-12-20(6-5-18(19)11-17)21-9-10-25(26,14-21)16-27/h5-8,12-13,17,21,27H,3-4,9-11,14-16,26H2,1-2H3/t17?,21-,25+/m0/s1
InChIKeyJPAINYJOXKSITN-MHQFRCHTSA-N
MW411.54 g/mol
LogP3.85
Rot. Bonds7

About [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol

[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 175065518) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID175065518
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1ccc(OCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)cc1OC
InChIInChI=1S/C25H33NO4/c1-28-23-8-7-22(13-24(23)29-2)30-15-17-3-4-19-12-20(6-5-18(19)11-17)21-9-10-25(26,14-21)16-27/h5-8,12-13,17,21,27H,3-4,9-11,14-16,26H2,1-2H3/t17?,21-,25+/m0/s1
InChIKeyJPAINYJOXKSITN-MHQFRCHTSA-N
XLogP3.85
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 175065518) is [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is COc1ccc(OCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)cc1OC.
What is the InChIKey of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is JPAINYJOXKSITN-MHQFRCHTSA-N. The full InChI is InChI=1S/C25H33NO4/c1-28-23-8-7-22(13-24(23)29-2)30-15-17-3-4-19-12-20(6-5-18(19)11-17)21-9-10-25(26,14-21)16-27/h5-8,12-13,17,21,27H,3-4,9-11,14-16,26H2,1-2H3/t17?,21-,25+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 411.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 175065518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).