N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide

C28H27ClN4O3S — CID 10165572

IUPACN-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1nn(CSc2ccccc2)c2ccc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C28H27ClN4O3S/c29-22-9-6-20(7-10-22)17-30-28(35)26-27(34)24-16-21(18-32-12-14-36-15-13-32)8-11-25(24)33(31-26)19-37-23-4-2-1-3-5-23/h1-11,16H,12-15,17-19H2,(H,30,35)
InChIKeyQLUTYDPFVJYZKQ-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.56
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide (PubChem CID 10165572) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
PubChem CID10165572
Molecular FormulaC28H27ClN4O3S
Molecular Weight535.07 g/mol
Exact Mass534.15
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1nn(CSc2ccccc2)c2ccc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C28H27ClN4O3S/c29-22-9-6-20(7-10-22)17-30-28(35)26-27(34)24-16-21(18-32-12-14-36-15-13-32)8-11-25(24)33(31-26)19-37-23-4-2-1-3-5-23/h1-11,16H,12-15,17-19H2,(H,30,35)
InChIKeyQLUTYDPFVJYZKQ-UHFFFAOYSA-N
XLogP4.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 5277712
N-benzyl-1-(2-morpholin-4-ylethyl)indazole-3-carboxamide
CID 53179909
N-[(4-chlorophenyl)methyl]-8-[(3R)-3-hydroxybut-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10206908
N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277713
N-[(4-chlorophenyl)methyl]-8-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10230601
N-[(4-chlorophenyl)methyl]-2-[2-(morpholin-4-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 2417400
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
N-[(4-chlorophenyl)methyl]-1-[3-(4-hydroxybutyl)phenyl]-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5277731
N-[(4-chlorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)-6-oxopyrimido[1,2-a]pyrimidin-7-yl]acetamide
CID 139979754
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
CID 10206909
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxamide
CID 10183521
2-[10-[(4-chlorophenyl)methylcarbamoyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-2-yl]acetic acid
CID 171342021

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide (CID 10165572) is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1nn(CSc2ccccc2)c2ccc(CN3CCOCC3)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide?
The InChIKey is QLUTYDPFVJYZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c29-22-9-6-20(7-10-22)17-30-28(35)26-27(34)24-16-21(18-32-12-14-36-15-13-32)8-11-25(24)33(31-26)19-37-23-4-2-1-3-5-23/h1-11,16H,12-15,17-19H2,(H,30,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide has a molecular weight of 535.07 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide is sourced from PubChem (CID 10165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).