4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile

C23H23ClN4O3 — CID 46842324

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(N4CCOCC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H23ClN4O3/c1-30-21-3-2-15(9-19(21)24)12-26-22-17(14-29)13-27-23-18(22)8-16(11-25)10-20(23)28-4-6-31-7-5-28/h2-3,8-10,13,29H,4-7,12,14H2,1H3,(H,26,27)
InChIKeyAOSQOVNSDOMLNJ-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.71
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile (PubChem CID 46842324) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile
PubChem CID46842324
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CO)cnc3c(N4CCOCC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H23ClN4O3/c1-30-21-3-2-15(9-19(21)24)12-26-22-17(14-29)13-27-23-18(22)8-16(11-25)10-20(23)28-4-6-31-7-5-28/h2-3,8-10,13,29H,4-7,12,14H2,1H3,(H,26,27)
InChIKeyAOSQOVNSDOMLNJ-UHFFFAOYSA-N
XLogP3.71
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile (CID 46842324) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile is COc1ccc(CNc2c(CO)cnc3c(N4CCOCC4)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile?
The InChIKey is AOSQOVNSDOMLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-30-21-3-2-15(9-19(21)24)12-26-22-17(14-29)13-27-23-18(22)8-16(11-25)10-20(23)28-4-6-31-7-5-28/h2-3,8-10,13,29H,4-7,12,14H2,1H3,(H,26,27).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile has a molecular weight of 438.92 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(hydroxymethyl)-8-morpholin-4-ylquinoline-6-carbonitrile is sourced from PubChem (CID 46842324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).