2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone

C30H41NO2 — CID 71030781

IUPAC2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone
SMILESCC(C)CN[C@H](C)c1ccc2c(c1)CC[C@H](CC(=O)c1ccc(CC[C@@H]3CCCO3)cc1)C2
InChIInChI=1S/C30H41NO2/c1-21(2)20-31-22(3)26-13-14-27-17-24(8-12-28(27)19-26)18-30(32)25-10-6-23(7-11-25)9-15-29-5-4-16-33-29/h6-7,10-11,13-14,19,21-22,24,29,31H,4-5,8-9,12,15-18,20H2,1-3H3/t22-,24+,29+/m1/s1
InChIKeyHSGGVFYJOWGTKM-VTYUZOFQSA-N
MW447.66 g/mol
LogP6.48
Rot. Bonds10

About 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone

2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone (PubChem CID 71030781) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone
PubChem CID71030781
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone
SMILESCC(C)CN[C@H](C)c1ccc2c(c1)CC[C@H](CC(=O)c1ccc(CC[C@@H]3CCCO3)cc1)C2
InChIInChI=1S/C30H41NO2/c1-21(2)20-31-22(3)26-13-14-27-17-24(8-12-28(27)19-26)18-30(32)25-10-6-23(7-11-25)9-15-29-5-4-16-33-29/h6-7,10-11,13-14,19,21-22,24,29,31H,4-5,8-9,12,15-18,20H2,1-3H3/t22-,24+,29+/m1/s1
InChIKeyHSGGVFYJOWGTKM-VTYUZOFQSA-N
XLogP6.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone?
The IUPAC name of 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone (CID 71030781) is 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone?
The canonical SMILES for 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone is CC(C)CN[C@H](C)c1ccc2c(c1)CC[C@H](CC(=O)c1ccc(CC[C@@H]3CCCO3)cc1)C2.
What is the InChIKey of 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone?
The InChIKey is HSGGVFYJOWGTKM-VTYUZOFQSA-N. The full InChI is InChI=1S/C30H41NO2/c1-21(2)20-31-22(3)26-13-14-27-17-24(8-12-28(27)19-26)18-30(32)25-10-6-23(7-11-25)9-15-29-5-4-16-33-29/h6-7,10-11,13-14,19,21-22,24,29,31H,4-5,8-9,12,15-18,20H2,1-3H3/t22-,24+,29+/m1/s1.
What are the key properties of 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone?
2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone has a molecular weight of 447.66 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-[(1R)-1-(2-methylpropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-[2-[(2R)-oxolan-2-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 71030781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).