1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile

C72H66Cl3N9O6 — CID 160654002

IUPAC1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile
SMILESCC(=O)Cc1ccc(-c2cc(CN3CCOCC3)c3ccc(Cl)cc3n2)cc1Cl.[C-]#[N+]c1ccc2c(CN3CCOCC3)cc(-c3ccc(CC(C)=O)c(C#N)c3)nc2c1.[C-]#[N+]c1ccc2c(CN3CCOCC3)cc(-c3ccc(CC(C)=O)c(Cl)c3)nc2c1
InChIInChI=1S/C25H22N4O2.C24H22ClN3O2.C23H22Cl2N2O2/c1-17(30)11-18-3-4-19(12-20(18)15-26)24-13-21(16-29-7-9-31-10-8-29)23-6-5-22(27-2)14-25(23)28-24;1-16(29)11-17-3-4-18(12-22(17)25)23-13-19(15-28-7-9-30-10-8-28)21-6-5-20(26-2)14-24(21)27-23;1-15(28)10-16-2-3-17(11-21(16)25)22-12-18(14-27-6-8-29-9-7-27)20-5-4-19(24)13-23(20)26-22/h3-6,12-14H,7-11,16H2,1H3;3-6,12-14H,7-11,15H2,1H3;2-5,11-13H,6-10,14H2,1H3
InChIKeyRKUNPONVEJONMX-UHFFFAOYSA-N
MW1259.74 g/mol
LogP14.53
Rot. Bonds15

About 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile

1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile (PubChem CID 160654002) has the molecular formula C72H66Cl3N9O6 and a molecular weight of 1259.74 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile.

Molecular Properties

Compound Name1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile
PubChem CID160654002
Molecular FormulaC72H66Cl3N9O6
Molecular Weight1259.74 g/mol
Exact Mass1257.42
IUPAC Name1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile
SMILESCC(=O)Cc1ccc(-c2cc(CN3CCOCC3)c3ccc(Cl)cc3n2)cc1Cl.[C-]#[N+]c1ccc2c(CN3CCOCC3)cc(-c3ccc(CC(C)=O)c(C#N)c3)nc2c1.[C-]#[N+]c1ccc2c(CN3CCOCC3)cc(-c3ccc(CC(C)=O)c(Cl)c3)nc2c1
InChIInChI=1S/C25H22N4O2.C24H22ClN3O2.C23H22Cl2N2O2/c1-17(30)11-18-3-4-19(12-20(18)15-26)24-13-21(16-29-7-9-31-10-8-29)23-6-5-22(27-2)14-25(23)28-24;1-16(29)11-17-3-4-18(12-22(17)25)23-13-19(15-28-7-9-30-10-8-28)21-6-5-20(26-2)14-24(21)27-23;1-15(28)10-16-2-3-17(11-21(16)25)22-12-18(14-27-6-8-29-9-7-27)20-5-4-19(24)13-23(20)26-22/h3-6,12-14H,7-11,16H2,1H3;3-6,12-14H,7-11,15H2,1H3;2-5,11-13H,6-10,14H2,1H3
InChIKeyRKUNPONVEJONMX-UHFFFAOYSA-N
XLogP14.53
TPSA159.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.74
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile with MolForge

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Related Compounds

5-[7-fluoro-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile
CID 160642239
4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzonitrile
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1-[4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]-2-iminoethanone
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methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
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N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-5-cyano-1H-pyrrole-3-carboxamide
CID 75503898
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methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
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[2-(3-chlorophenyl)quinolin-4-yl]-morpholin-4-ylmethanone
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2-amino-1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]ethanone
CID 117425550

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile?
The IUPAC name of 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile (CID 160654002) is 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile.
What is the SMILES notation for 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile?
The canonical SMILES for 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile is CC(=O)Cc1ccc(-c2cc(CN3CCOCC3)c3ccc(Cl)cc3n2)cc1Cl.[C-]#[N+]c1ccc2c(CN3CCOCC3)cc(-c3ccc(CC(C)=O)c(C#N)c3)nc2c1.[C-]#[N+]c1ccc2c(CN3CCOCC3)cc(-c3ccc(CC(C)=O)c(Cl)c3)nc2c1.
What is the InChIKey of 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile?
The InChIKey is RKUNPONVEJONMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2.C24H22ClN3O2.C23H22Cl2N2O2/c1-17(30)11-18-3-4-19(12-20(18)15-26)24-13-21(16-29-7-9-31-10-8-29)23-6-5-22(27-2)14-25(23)28-24;1-16(29)11-17-3-4-18(12-22(17)25)23-13-19(15-28-7-9-30-10-8-28)21-6-5-20(26-2)14-24(21)27-23;1-15(28)10-16-2-3-17(11-21(16)25)22-12-18(14-27-6-8-29-9-7-27)20-5-4-19(24)13-23(20)26-22/h3-6,12-14H,7-11,16H2,1H3;3-6,12-14H,7-11,15H2,1H3;2-5,11-13H,6-10,14H2,1H3.
What are the key properties of 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile?
1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile has a molecular weight of 1259.74 g/mol, XLogP of 14.53, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;1-[2-chloro-4-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]phenyl]propan-2-one;5-[7-isocyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]-2-(2-oxopropyl)benzonitrile is sourced from PubChem (CID 160654002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).