1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

C30H24N6O3 — CID 59483985

IUPAC1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1ccnc(Cn2cccc(C#N)c2=O)c1COc1cccc2c(-c3ccc(C#N)n3C)cc(C)nc12
InChIInChI=1S/C30H24N6O3/c1-19-14-23(26-10-9-21(16-32)35(26)2)22-7-4-8-28(29(22)34-19)39-18-24-25(33-12-11-27(24)38-3)17-36-13-5-6-20(15-31)30(36)37/h4-14H,17-18H2,1-3H3
InChIKeyZMPORNQZQJYPOL-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.48
Rot. Bonds7

About 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 59483985) has the molecular formula C30H24N6O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID59483985
Molecular FormulaC30H24N6O3
Molecular Weight516.56 g/mol
Exact Mass516.19
IUPAC Name1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1ccnc(Cn2cccc(C#N)c2=O)c1COc1cccc2c(-c3ccc(C#N)n3C)cc(C)nc12
InChIInChI=1S/C30H24N6O3/c1-19-14-23(26-10-9-21(16-32)35(26)2)22-7-4-8-28(29(22)34-19)39-18-24-25(33-12-11-27(24)38-3)17-36-13-5-6-20(15-31)30(36)37/h4-14H,17-18H2,1-3H3
InChIKeyZMPORNQZQJYPOL-UHFFFAOYSA-N
XLogP4.48
TPSA118.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 59483985) is 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is COc1ccnc(Cn2cccc(C#N)c2=O)c1COc1cccc2c(-c3ccc(C#N)n3C)cc(C)nc12.
What is the InChIKey of 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is ZMPORNQZQJYPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3/c1-19-14-23(26-10-9-21(16-32)35(26)2)22-7-4-8-28(29(22)34-19)39-18-24-25(33-12-11-27(24)38-3)17-36-13-5-6-20(15-31)30(36)37/h4-14H,17-18H2,1-3H3.
What are the key properties of 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 516.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(5-cyano-1-methylpyrrol-2-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 59483985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).