1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone

C29H34N2O3 — CID 159973405

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone
SMILESC[C@H](Cc1cccc(CC(=O)N2Cc3ccccc3C2)c1)NC[C@H](C)c1ccc(O)c(CO)c1
InChIInChI=1S/C29H34N2O3/c1-20(24-10-11-28(33)27(15-24)19-32)16-30-21(2)12-22-6-5-7-23(13-22)14-29(34)31-17-25-8-3-4-9-26(25)18-31/h3-11,13,15,20-21,30,32-33H,12,14,16-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyOEVPNLACQQZXAO-LEWJYISDSA-N
MW458.60 g/mol
LogP4.29
Rot. Bonds9

About 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone

1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone (PubChem CID 159973405) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone
PubChem CID159973405
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone
SMILESC[C@H](Cc1cccc(CC(=O)N2Cc3ccccc3C2)c1)NC[C@H](C)c1ccc(O)c(CO)c1
InChIInChI=1S/C29H34N2O3/c1-20(24-10-11-28(33)27(15-24)19-32)16-30-21(2)12-22-6-5-7-23(13-22)14-29(34)31-17-25-8-3-4-9-26(25)18-31/h3-11,13,15,20-21,30,32-33H,12,14,16-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyOEVPNLACQQZXAO-LEWJYISDSA-N
XLogP4.29
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone (CID 159973405) is 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone is C[C@H](Cc1cccc(CC(=O)N2Cc3ccccc3C2)c1)NC[C@H](C)c1ccc(O)c(CO)c1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone?
The InChIKey is OEVPNLACQQZXAO-LEWJYISDSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-20(24-10-11-28(33)27(15-24)19-32)16-30-21(2)12-22-6-5-7-23(13-22)14-29(34)31-17-25-8-3-4-9-26(25)18-31/h3-11,13,15,20-21,30,32-33H,12,14,16-19H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone?
1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone has a molecular weight of 458.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-[3-[(2R)-2-[[(2R)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]amino]propyl]phenyl]ethanone is sourced from PubChem (CID 159973405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).