6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C27H24N4O4 — CID 5330491

IUPAC6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1ccncc1
InChIInChI=1S/C27H24N4O4/c1-32-23-14-21-22(11-18(23)6-5-17-7-9-29-10-8-17)30-16-19(15-28)26(21)31-20-12-24(33-2)27(35-4)25(13-20)34-3/h5-14,16H,1-4H3,(H,30,31)/b6-5+
InChIKeyKQDCXMIBORNZKK-AATRIKPKSA-N
MW468.51 g/mol
LogP5.45
Rot. Bonds8

About 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 5330491) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID5330491
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1ccncc1
InChIInChI=1S/C27H24N4O4/c1-32-23-14-21-22(11-18(23)6-5-17-7-9-29-10-8-17)30-16-19(15-28)26(21)31-20-12-24(33-2)27(35-4)25(13-20)34-3/h5-14,16H,1-4H3,(H,30,31)/b6-5+
InChIKeyKQDCXMIBORNZKK-AATRIKPKSA-N
XLogP5.45
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 5330491) is 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1ccncc1.
What is the InChIKey of 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is KQDCXMIBORNZKK-AATRIKPKSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-32-23-14-21-22(11-18(23)6-5-17-7-9-29-10-8-17)30-16-19(15-28)26(21)31-20-12-24(33-2)27(35-4)25(13-20)34-3/h5-14,16H,1-4H3,(H,30,31)/b6-5+.
What are the key properties of 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 468.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[(E)-2-pyridin-4-ylethenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5330491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).