6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile

C30H31N5O3 — CID 10118314

IUPAC6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H31N5O3/c1-36-28-18-26-27(19-29(28)38-14-2-11-35-12-15-37-16-13-35)33-21-24(20-31)30(26)34-25-5-3-22(4-6-25)17-23-7-9-32-10-8-23/h3-10,18-19,21H,2,11-17H2,1H3,(H,33,34)
InChIKeyYWMGQGRFIAHXCH-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.95
Rot. Bonds10

About 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile

6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile (PubChem CID 10118314) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile
PubChem CID10118314
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H31N5O3/c1-36-28-18-26-27(19-29(28)38-14-2-11-35-12-15-37-16-13-35)33-21-24(20-31)30(26)34-25-5-3-22(4-6-25)17-23-7-9-32-10-8-23/h3-10,18-19,21H,2,11-17H2,1H3,(H,33,34)
InChIKeyYWMGQGRFIAHXCH-UHFFFAOYSA-N
XLogP4.95
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile (CID 10118314) is 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile?
The InChIKey is YWMGQGRFIAHXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-36-28-18-26-27(19-29(28)38-14-2-11-35-12-15-37-16-13-35)33-21-24(20-31)30(26)34-25-5-3-22(4-6-25)17-23-7-9-32-10-8-23/h3-10,18-19,21H,2,11-17H2,1H3,(H,33,34).
What are the key properties of 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile?
6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile has a molecular weight of 509.61 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(3-morpholin-4-ylpropoxy)-4-[4-(pyridin-4-ylmethyl)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 10118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).