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

C48H62N2O4 — CID 158476072

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESN[C@]1(CO)CC[C@H](c2ccc3c(c2)CC[C@@H](COCc2ccccc2)C3)C1.N[C@]1(CO)CC[C@H](c2ccc3c(c2)CC[C@H](COCc2ccccc2)C3)C1
InChIInChI=1S/2C24H31NO2/c2*25-24(17-26)11-10-23(14-24)22-9-8-20-12-19(6-7-21(20)13-22)16-27-15-18-4-2-1-3-5-18/h2*1-5,8-9,13,19,23,26H,6-7,10-12,14-17,25H2/t19-,23+,24-;19-,23-,24+/m10/s1
InChIKeyHGYHQAOYLWAJDR-VITOHROKSA-N
MW731.03 g/mol
LogP7.93
Rot. Bonds12

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

[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 158476072) has the molecular formula C48H62N2O4 and a molecular weight of 731.03 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID158476072
Molecular FormulaC48H62N2O4
Molecular Weight731.03 g/mol
Exact Mass730.47
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESN[C@]1(CO)CC[C@H](c2ccc3c(c2)CC[C@@H](COCc2ccccc2)C3)C1.N[C@]1(CO)CC[C@H](c2ccc3c(c2)CC[C@H](COCc2ccccc2)C3)C1
InChIInChI=1S/2C24H31NO2/c2*25-24(17-26)11-10-23(14-24)22-9-8-20-12-19(6-7-21(20)13-22)16-27-15-18-4-2-1-3-5-18/h2*1-5,8-9,13,19,23,26H,6-7,10-12,14-17,25H2/t19-,23+,24-;19-,23-,24+/m10/s1
InChIKeyHGYHQAOYLWAJDR-VITOHROKSA-N
XLogP7.93
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 158476072) is [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is N[C@]1(CO)CC[C@H](c2ccc3c(c2)CC[C@@H](COCc2ccccc2)C3)C1.N[C@]1(CO)CC[C@H](c2ccc3c(c2)CC[C@H](COCc2ccccc2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is HGYHQAOYLWAJDR-VITOHROKSA-N. The full InChI is InChI=1S/2C24H31NO2/c2*25-24(17-26)11-10-23(14-24)22-9-8-20-12-19(6-7-21(20)13-22)16-27-15-18-4-2-1-3-5-18/h2*1-5,8-9,13,19,23,26H,6-7,10-12,14-17,25H2/t19-,23+,24-;19-,23-,24+/m10/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 731.03 g/mol, XLogP of 7.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 158476072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).