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

C24H31NO3 — CID 118877425

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1cccc(OC[C@H]2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1
InChIInChI=1S/C24H31NO3/c1-27-22-3-2-4-23(13-22)28-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-26/h2-4,7-8,12-13,17,21,26H,5-6,9-11,14-16,25H2,1H3/t17-,21-,24+/m0/s1
InChIKeyULPUUXGQQJQWLG-CODAWKSHSA-N
MW381.52 g/mol
LogP3.84
Rot. Bonds6

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

[(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 118877425) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID118877425
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1cccc(OC[C@H]2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1
InChIInChI=1S/C24H31NO3/c1-27-22-3-2-4-23(13-22)28-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-26/h2-4,7-8,12-13,17,21,26H,5-6,9-11,14-16,25H2,1H3/t17-,21-,24+/m0/s1
InChIKeyULPUUXGQQJQWLG-CODAWKSHSA-N
XLogP3.84
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 118877425) is [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is COc1cccc(OC[C@H]2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is ULPUUXGQQJQWLG-CODAWKSHSA-N. The full InChI is InChI=1S/C24H31NO3/c1-27-22-3-2-4-23(13-22)28-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-26/h2-4,7-8,12-13,17,21,26H,5-6,9-11,14-16,25H2,1H3/t17-,21-,24+/m0/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 381.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 118877425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).