[4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane

C37H53N3O2S — CID 142987515

IUPAC[4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane
SMILESCCC.CCc1ccc(CCc2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5sccc5OC)CC4)C[C@H]3C)cc2)cc1
InChIInChI=1S/C34H45N3O2S.C3H8/c1-5-27-6-8-28(9-7-27)10-11-29-12-14-30(15-13-29)26(3)37-22-21-36(24-25(37)2)31-16-19-35(20-17-31)34(38)33-32(39-4)18-23-40-33;1-3-2/h6-9,12-15,18,23,25-26,31H,5,10-11,16-17,19-22,24H2,1-4H3;3H2,1-2H3/t25-,26+;/m1./s1
InChIKeyMKXZZXSCTKQWFS-QGLFPKSOSA-N
MW603.92 g/mol
LogP7.89
Rot. Bonds9

About [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane

[4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane (PubChem CID 142987515) has the molecular formula C37H53N3O2S and a molecular weight of 603.92 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane
PubChem CID142987515
Molecular FormulaC37H53N3O2S
Molecular Weight603.92 g/mol
Exact Mass603.39
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane
SMILESCCC.CCc1ccc(CCc2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5sccc5OC)CC4)C[C@H]3C)cc2)cc1
InChIInChI=1S/C34H45N3O2S.C3H8/c1-5-27-6-8-28(9-7-27)10-11-29-12-14-30(15-13-29)26(3)37-22-21-36(24-25(37)2)31-16-19-35(20-17-31)34(38)33-32(39-4)18-23-40-33;1-3-2/h6-9,12-15,18,23,25-26,31H,5,10-11,16-17,19-22,24H2,1-4H3;3H2,1-2H3/t25-,26+;/m1./s1
InChIKeyMKXZZXSCTKQWFS-QGLFPKSOSA-N
XLogP7.89
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.92
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane (CID 142987515) is [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane is CCC.CCc1ccc(CCc2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5sccc5OC)CC4)C[C@H]3C)cc2)cc1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane?
The InChIKey is MKXZZXSCTKQWFS-QGLFPKSOSA-N. The full InChI is InChI=1S/C34H45N3O2S.C3H8/c1-5-27-6-8-28(9-7-27)10-11-29-12-14-30(15-13-29)26(3)37-22-21-36(24-25(37)2)31-16-19-35(20-17-31)34(38)33-32(39-4)18-23-40-33;1-3-2/h6-9,12-15,18,23,25-26,31H,5,10-11,16-17,19-22,24H2,1-4H3;3H2,1-2H3/t25-,26+;/m1./s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane?
[4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane has a molecular weight of 603.92 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[(1S)-1-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;propane is sourced from PubChem (CID 142987515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).