3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide

C36H45N7O4 — CID 156567028

IUPAC3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide
SMILESCc1[nH]ncc1N1CCN(c2cccc(Oc3ccc(N4CCN(c5cccc(O)c5)C(CC(C)O)C4)cc3)c2)C(CCC(N)=O)C1
InChIInChI=1S/C36H45N7O4/c1-25(44)19-31-24-40(15-17-43(31)28-5-3-7-32(45)20-28)27-9-12-33(13-10-27)47-34-8-4-6-29(21-34)42-18-16-41(35-22-38-39-26(35)2)23-30(42)11-14-36(37)46/h3-10,12-13,20-22,25,30-31,44-45H,11,14-19,23-24H2,1-2H3,(H2,37,46)(H,38,39)
InChIKeyJJNZISIMDXYSTC-UHFFFAOYSA-N
MW639.80 g/mol
LogP4.64
Rot. Bonds11

About 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide

3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide (PubChem CID 156567028) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide.

Molecular Properties

Compound Name3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide
PubChem CID156567028
Molecular FormulaC36H45N7O4
Molecular Weight639.80 g/mol
Exact Mass639.35
IUPAC Name3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide
SMILESCc1[nH]ncc1N1CCN(c2cccc(Oc3ccc(N4CCN(c5cccc(O)c5)C(CC(C)O)C4)cc3)c2)C(CCC(N)=O)C1
InChIInChI=1S/C36H45N7O4/c1-25(44)19-31-24-40(15-17-43(31)28-5-3-7-32(45)20-28)27-9-12-33(13-10-27)47-34-8-4-6-29(21-34)42-18-16-41(35-22-38-39-26(35)2)23-30(42)11-14-36(37)46/h3-10,12-13,20-22,25,30-31,44-45H,11,14-19,23-24H2,1-2H3,(H2,37,46)(H,38,39)
InChIKeyJJNZISIMDXYSTC-UHFFFAOYSA-N
XLogP4.64
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide?
The IUPAC name of 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide (CID 156567028) is 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide.
What is the SMILES notation for 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide?
The canonical SMILES for 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide is Cc1[nH]ncc1N1CCN(c2cccc(Oc3ccc(N4CCN(c5cccc(O)c5)C(CC(C)O)C4)cc3)c2)C(CCC(N)=O)C1.
What is the InChIKey of 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide?
The InChIKey is JJNZISIMDXYSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-25(44)19-31-24-40(15-17-43(31)28-5-3-7-32(45)20-28)27-9-12-33(13-10-27)47-34-8-4-6-29(21-34)42-18-16-41(35-22-38-39-26(35)2)23-30(42)11-14-36(37)46/h3-10,12-13,20-22,25,30-31,44-45H,11,14-19,23-24H2,1-2H3,(H2,37,46)(H,38,39).
What are the key properties of 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide?
3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide has a molecular weight of 639.80 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-[4-(3-hydroxyphenyl)-3-(2-hydroxypropyl)piperazin-1-yl]phenoxy]phenyl]-4-(5-methyl-1H-pyrazol-4-yl)piperazin-2-yl]propanamide is sourced from PubChem (CID 156567028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).