6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C27H32N4O5 — CID 5330088

IUPAC6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H32N4O5/c1-31-8-6-17(7-9-31)16-36-23-13-21-20(12-22(23)32-2)26(18(14-28)15-29-21)30-19-10-24(33-3)27(35-5)25(11-19)34-4/h10-13,15,17H,6-9,16H2,1-5H3,(H,29,30)
InChIKeyBWLSIYJKVFXNFV-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.61
Rot. Bonds9

About 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 5330088) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID5330088
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H32N4O5/c1-31-8-6-17(7-9-31)16-36-23-13-21-20(12-22(23)32-2)26(18(14-28)15-29-21)30-19-10-24(33-3)27(35-5)25(11-19)34-4/h10-13,15,17H,6-9,16H2,1-5H3,(H,29,30)
InChIKeyBWLSIYJKVFXNFV-UHFFFAOYSA-N
XLogP4.61
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 5330088) is 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is BWLSIYJKVFXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-31-8-6-17(7-9-31)16-36-23-13-21-20(12-22(23)32-2)26(18(14-28)15-29-21)30-19-10-24(33-3)27(35-5)25(11-19)34-4/h10-13,15,17H,6-9,16H2,1-5H3,(H,29,30).
What are the key properties of 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 492.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5330088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).