4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide

C27H24N2O5 — CID 11775447

IUPAC4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide
SMILESCOc1cc([C@H](Cc2ccccc2)n2cc(C(N)=O)c(Cc3ccccc3)cc2=O)oc(=O)c1
InChIInChI=1S/C27H24N2O5/c1-33-21-15-24(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)20(14-25(29)30)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1
InChIKeyZLLURFBMQBIVMQ-QHCPKHFHSA-N
MW456.50 g/mol
LogP3.33
Rot. Bonds8

About 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide

4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide (PubChem CID 11775447) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide
PubChem CID11775447
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide
SMILESCOc1cc([C@H](Cc2ccccc2)n2cc(C(N)=O)c(Cc3ccccc3)cc2=O)oc(=O)c1
InChIInChI=1S/C27H24N2O5/c1-33-21-15-24(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)20(14-25(29)30)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1
InChIKeyZLLURFBMQBIVMQ-QHCPKHFHSA-N
XLogP3.33
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide (CID 11775447) is 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide is COc1cc([C@H](Cc2ccccc2)n2cc(C(N)=O)c(Cc3ccccc3)cc2=O)oc(=O)c1.
What is the InChIKey of 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide?
The InChIKey is ZLLURFBMQBIVMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-33-21-15-24(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)20(14-25(29)30)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)/t23-/m0/s1.
What are the key properties of 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide?
4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 11775447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).