methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate

C26H29N3O6 — CID 110204149

IUPACmethyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(c1cccnc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIInChI=1S/C26H29N3O6/c1-33-20-7-5-19(6-8-20)29-12-10-28(11-13-29)17-21-14-23(30)25(32)26(35-21)22(15-24(31)34-2)18-4-3-9-27-16-18/h3-9,14,16,22,32H,10-13,15,17H2,1-2H3
InChIKeyVPPPQRIPLPXWDT-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.77
Rot. Bonds8

About methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate

methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate (PubChem CID 110204149) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
PubChem CID110204149
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Namemethyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(c1cccnc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
InChIInChI=1S/C26H29N3O6/c1-33-20-7-5-19(6-8-20)29-12-10-28(11-13-29)17-21-14-23(30)25(32)26(35-21)22(15-24(31)34-2)18-4-3-9-27-16-18/h3-9,14,16,22,32H,10-13,15,17H2,1-2H3
InChIKeyVPPPQRIPLPXWDT-UHFFFAOYSA-N
XLogP2.77
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 110204935
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 110206412
methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate
CID 124876870
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate
CID 124876034
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 110207805
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-5-methylhexanoate
CID 124878691
4-[5-[(1R)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
CID 124879551
4-[5-[1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
CID 110207427
methyl (3S)-3-(2H-chromen-3-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
CID 124877586
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate (CID 110204149) is methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate is COC(=O)CC(c1cccnc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate?
The InChIKey is VPPPQRIPLPXWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-33-20-7-5-19(6-8-20)29-12-10-28(11-13-29)17-21-14-23(30)25(32)26(35-21)22(15-24(31)34-2)18-4-3-9-27-16-18/h3-9,14,16,22,32H,10-13,15,17H2,1-2H3.
What are the key properties of methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate?
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate has a molecular weight of 479.53 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 110204149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).