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

C25H33NO3S — CID 175066376

IUPAC[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1ccc(SCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)cc1OC
InChIInChI=1S/C25H33NO3S/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
InChIKeyCCQWGCLWWIGZFL-MHQFRCHTSA-N
MW427.61 g/mol
LogP4.56
Rot. Bonds7

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

[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (PubChem CID 175066376) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
PubChem CID175066376
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
SMILESCOc1ccc(SCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)cc1OC
InChIInChI=1S/C25H33NO3S/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
InChIKeyCCQWGCLWWIGZFL-MHQFRCHTSA-N
XLogP4.56
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol (CID 175066376) is [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is COc1ccc(SCC2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)cc1OC.
What is the InChIKey of [(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
The InChIKey is CCQWGCLWWIGZFL-MHQFRCHTSA-N. The full InChI is InChI=1S/C25H33NO3S/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-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol?
[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol has a molecular weight of 427.61 g/mol, XLogP of 4.56, 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-dimethoxyphenyl)sulfanylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 175066376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).