2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone

C46H52FN3O4 — CID 170728758

IUPAC2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone
SMILESCCCC1(CCCc2ccc(C3c4ccc(O)cc4CCC3c3ccc(F)cc3)cn2)CCN(C(=O)CN2Cc3cc(C(C)=O)c(C(C)=O)cc3C2)CC1
InChIInChI=1S/C46H52FN3O4/c1-4-17-46(19-21-50(22-20-46)44(54)29-49-27-35-24-42(30(2)51)43(31(3)52)25-36(35)28-49)18-5-6-38-13-9-34(26-48-38)45-40(32-7-11-37(47)12-8-32)15-10-33-23-39(53)14-16-41(33)45/h7-9,11-14,16,23-26,40,45,53H,4-6,10,15,17-22,27-29H2,1-3H3
InChIKeyDAIJRXPYTIEFOG-UHFFFAOYSA-N
MW729.94 g/mol
LogP8.94
Rot. Bonds12

About 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone

2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone (PubChem CID 170728758) has the molecular formula C46H52FN3O4 and a molecular weight of 729.94 g/mol. Its IUPAC name is 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone
PubChem CID170728758
Molecular FormulaC46H52FN3O4
Molecular Weight729.94 g/mol
Exact Mass729.39
IUPAC Name2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone
SMILESCCCC1(CCCc2ccc(C3c4ccc(O)cc4CCC3c3ccc(F)cc3)cn2)CCN(C(=O)CN2Cc3cc(C(C)=O)c(C(C)=O)cc3C2)CC1
InChIInChI=1S/C46H52FN3O4/c1-4-17-46(19-21-50(22-20-46)44(54)29-49-27-35-24-42(30(2)51)43(31(3)52)25-36(35)28-49)18-5-6-38-13-9-34(26-48-38)45-40(32-7-11-37(47)12-8-32)15-10-33-23-39(53)14-16-41(33)45/h7-9,11-14,16,23-26,40,45,53H,4-6,10,15,17-22,27-29H2,1-3H3
InChIKeyDAIJRXPYTIEFOG-UHFFFAOYSA-N
XLogP8.94
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.94
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-6-hydroxynaphthalene-2-carboxamide
CID 15104610
2-Hydroxy-6-[6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]naphthalene-1-carbaldehyde
CID 88947018
[2-[6-Hydroxy-5-(hydroxymethyl)naphthalen-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 136628792
N-[1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-6-hydroxynaphthalene-2-carboxamide
CID 23129946
[2-[Bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18950562
[(1R,3S,9S,10R)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone
CID 90384512
[(3S)-20-(2-fluoroethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-pyridin-2-ylmethanone
CID 117706053
4-(4-Fluorophenyl)-6-hydroxy-2-(pyridin-4-ylmethyl)benzo[f]isoindole-1,3-dione
CID 139827015
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;1,2-xylene
CID 143444437
3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
CID 148017856
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
CID 148673011
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide
CID 149265679

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone (CID 170728758) is 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone is CCCC1(CCCc2ccc(C3c4ccc(O)cc4CCC3c3ccc(F)cc3)cn2)CCN(C(=O)CN2Cc3cc(C(C)=O)c(C(C)=O)cc3C2)CC1.
What is the InChIKey of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone?
The InChIKey is DAIJRXPYTIEFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN3O4/c1-4-17-46(19-21-50(22-20-46)44(54)29-49-27-35-24-42(30(2)51)43(31(3)52)25-36(35)28-49)18-5-6-38-13-9-34(26-48-38)45-40(32-7-11-37(47)12-8-32)15-10-33-23-39(53)14-16-41(33)45/h7-9,11-14,16,23-26,40,45,53H,4-6,10,15,17-22,27-29H2,1-3H3.
What are the key properties of 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone?
2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone has a molecular weight of 729.94 g/mol, XLogP of 8.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-diacetyl-1,3-dihydroisoindol-2-yl)-1-[4-[3-[5-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridinyl]propyl]-4-propylpiperidin-1-yl]ethanone is sourced from PubChem (CID 170728758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).