4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol

C29H36N2O2 — CID 44534461

IUPAC4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol
SMILESCC[C@H]1CN(C/C=C/c2ccc(OC)cc2)CC[C@H]1CCCc1ccnc2ccc(O)cc12
InChIInChI=1S/C29H36N2O2/c1-3-23-21-31(18-5-6-22-9-12-27(33-2)13-10-22)19-16-24(23)7-4-8-25-15-17-30-29-14-11-26(32)20-28(25)29/h5-6,9-15,17,20,23-24,32H,3-4,7-8,16,18-19,21H2,1-2H3/b6-5+/t23-,24+/m0/s1
InChIKeyOOMLBWKIHQDWDY-AQQVHWGDSA-N
MW444.62 g/mol
LogP6.33
Rot. Bonds9

About 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol

4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol (PubChem CID 44534461) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol
PubChem CID44534461
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol
SMILESCC[C@H]1CN(C/C=C/c2ccc(OC)cc2)CC[C@H]1CCCc1ccnc2ccc(O)cc12
InChIInChI=1S/C29H36N2O2/c1-3-23-21-31(18-5-6-22-9-12-27(33-2)13-10-22)19-16-24(23)7-4-8-25-15-17-30-29-14-11-26(32)20-28(25)29/h5-6,9-15,17,20,23-24,32H,3-4,7-8,16,18-19,21H2,1-2H3/b6-5+/t23-,24+/m0/s1
InChIKeyOOMLBWKIHQDWDY-AQQVHWGDSA-N
XLogP6.33
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol?
The IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol (CID 44534461) is 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol.
What is the SMILES notation for 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol?
The canonical SMILES for 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol is CC[C@H]1CN(C/C=C/c2ccc(OC)cc2)CC[C@H]1CCCc1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol?
The InChIKey is OOMLBWKIHQDWDY-AQQVHWGDSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-3-23-21-31(18-5-6-22-9-12-27(33-2)13-10-22)19-16-24(23)7-4-8-25-15-17-30-29-14-11-26(32)20-28(25)29/h5-6,9-15,17,20,23-24,32H,3-4,7-8,16,18-19,21H2,1-2H3/b6-5+/t23-,24+/m0/s1.
What are the key properties of 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol?
4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol has a molecular weight of 444.62 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4R)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-4-yl]propyl]quinolin-6-ol is sourced from PubChem (CID 44534461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).