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

C28H35N5O5 — CID 5330106

IUPAC6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C28H35N5O5/c1-32-8-10-33(11-9-32)7-6-12-38-24-16-22-21(15-23(24)34-2)27(19(17-29)18-30-22)31-20-13-25(35-3)28(37-5)26(14-20)36-4/h13-16,18H,6-12H2,1-5H3,(H,30,31)
InChIKeyVOUVVBUKNLBXGS-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.90
Rot. Bonds11

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

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 5330106) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID5330106
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C28H35N5O5/c1-32-8-10-33(11-9-32)7-6-12-38-24-16-22-21(15-23(24)34-2)27(19(17-29)18-30-22)31-20-13-25(35-3)28(37-5)26(14-20)36-4/h13-16,18H,6-12H2,1-5H3,(H,30,31)
InChIKeyVOUVVBUKNLBXGS-UHFFFAOYSA-N
XLogP3.90
TPSA101.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 5330106) is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is VOUVVBUKNLBXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-32-8-10-33(11-9-32)7-6-12-38-24-16-22-21(15-23(24)34-2)27(19(17-29)18-30-22)31-20-13-25(35-3)28(37-5)26(14-20)36-4/h13-16,18H,6-12H2,1-5H3,(H,30,31).
What are the key properties of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 521.62 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 5330106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).