2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone

C27H36N2O4 — CID 70181606

IUPAC2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone
SMILESNC1CCC(C[C@H](O)COc2ccccc2)Cc2cc(OCC(=O)N3CCCCC3)ccc21
InChIInChI=1S/C27H36N2O4/c28-26-12-9-20(16-22(30)18-32-23-7-3-1-4-8-23)15-21-17-24(10-11-25(21)26)33-19-27(31)29-13-5-2-6-14-29/h1,3-4,7-8,10-11,17,20,22,26,30H,2,5-6,9,12-16,18-19,28H2/t20?,22-,26?/m0/s1
InChIKeyWICRPCIRSTZKQP-HLTVDCFTSA-N
MW452.60 g/mol
LogP3.86
Rot. Bonds8

About 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone

2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone (PubChem CID 70181606) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone
PubChem CID70181606
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone
SMILESNC1CCC(C[C@H](O)COc2ccccc2)Cc2cc(OCC(=O)N3CCCCC3)ccc21
InChIInChI=1S/C27H36N2O4/c28-26-12-9-20(16-22(30)18-32-23-7-3-1-4-8-23)15-21-17-24(10-11-25(21)26)33-19-27(31)29-13-5-2-6-14-29/h1,3-4,7-8,10-11,17,20,22,26,30H,2,5-6,9,12-16,18-19,28H2/t20?,22-,26?/m0/s1
InChIKeyWICRPCIRSTZKQP-HLTVDCFTSA-N
XLogP3.86
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone (CID 70181606) is 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone is NC1CCC(C[C@H](O)COc2ccccc2)Cc2cc(OCC(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone?
The InChIKey is WICRPCIRSTZKQP-HLTVDCFTSA-N. The full InChI is InChI=1S/C27H36N2O4/c28-26-12-9-20(16-22(30)18-32-23-7-3-1-4-8-23)15-21-17-24(10-11-25(21)26)33-19-27(31)29-13-5-2-6-14-29/h1,3-4,7-8,10-11,17,20,22,26,30H,2,5-6,9,12-16,18-19,28H2/t20?,22-,26?/m0/s1.
What are the key properties of 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone?
2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone has a molecular weight of 452.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-amino-6-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 70181606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).