[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate

C30H42FNO6 — CID 18608897

IUPAC[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate
SMILESCOc1cc(CCN(C)CC[C@](OC)(C(=O)O[C@H]2CCCc3cc(F)ccc32)C(C)C)cc(OC)c1OC
InChIInChI=1S/C30H42FNO6/c1-20(2)30(37-7,29(33)38-25-10-8-9-22-19-23(31)11-12-24(22)25)14-16-32(3)15-13-21-17-26(34-4)28(36-6)27(18-21)35-5/h11-12,17-20,25H,8-10,13-16H2,1-7H3/t25-,30+/m0/s1
InChIKeyLNBQZKXQKUNPNT-SETSBSEESA-N
MW531.67 g/mol
LogP5.38
Rot. Bonds13

About [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate

[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate (PubChem CID 18608897) has the molecular formula C30H42FNO6 and a molecular weight of 531.67 g/mol. Its IUPAC name is [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate.

Molecular Properties

Compound Name[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate
PubChem CID18608897
Molecular FormulaC30H42FNO6
Molecular Weight531.67 g/mol
Exact Mass531.30
IUPAC Name[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate
SMILESCOc1cc(CCN(C)CC[C@](OC)(C(=O)O[C@H]2CCCc3cc(F)ccc32)C(C)C)cc(OC)c1OC
InChIInChI=1S/C30H42FNO6/c1-20(2)30(37-7,29(33)38-25-10-8-9-22-19-23(31)11-12-24(22)25)14-16-32(3)15-13-21-17-26(34-4)28(36-6)27(18-21)35-5/h11-12,17-20,25H,8-10,13-16H2,1-7H3/t25-,30+/m0/s1
InChIKeyLNBQZKXQKUNPNT-SETSBSEESA-N
XLogP5.38
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate?
The IUPAC name of [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate (CID 18608897) is [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate.
What is the SMILES notation for [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate?
The canonical SMILES for [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate is COc1cc(CCN(C)CC[C@](OC)(C(=O)O[C@H]2CCCc3cc(F)ccc32)C(C)C)cc(OC)c1OC.
What is the InChIKey of [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate?
The InChIKey is LNBQZKXQKUNPNT-SETSBSEESA-N. The full InChI is InChI=1S/C30H42FNO6/c1-20(2)30(37-7,29(33)38-25-10-8-9-22-19-23(31)11-12-24(22)25)14-16-32(3)15-13-21-17-26(34-4)28(36-6)27(18-21)35-5/h11-12,17-20,25H,8-10,13-16H2,1-7H3/t25-,30+/m0/s1.
What are the key properties of [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate?
[(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate has a molecular weight of 531.67 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-methoxy-3-methyl-2-[2-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]ethyl]butanoate is sourced from PubChem (CID 18608897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).