3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide

C31H31Cl2N5O4 — CID 24863522

IUPAC3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1
InChIInChI=1S/C31H31Cl2N5O4/c1-34-31(41)23-5-3-4-22(14-23)20-6-8-21(9-7-20)28(18-37-10-12-42-13-11-37)36(2)30(40)19-38-27-16-25(33)24(32)15-26(27)35-17-29(38)39/h3-9,14-17,28H,10-13,18-19H2,1-2H3,(H,34,41)
InChIKeyVVSAPIDRRVMKFJ-UHFFFAOYSA-N
MW608.53 g/mol
LogP4.26
Rot. Bonds8

About 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide

3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide (PubChem CID 24863522) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
PubChem CID24863522
Molecular FormulaC31H31Cl2N5O4
Molecular Weight608.53 g/mol
Exact Mass607.18
IUPAC Name3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1
InChIInChI=1S/C31H31Cl2N5O4/c1-34-31(41)23-5-3-4-22(14-23)20-6-8-21(9-7-20)28(18-37-10-12-42-13-11-37)36(2)30(40)19-38-27-16-25(33)24(32)15-26(27)35-17-29(38)39/h3-9,14-17,28H,10-13,18-19H2,1-2H3,(H,34,41)
InChIKeyVVSAPIDRRVMKFJ-UHFFFAOYSA-N
XLogP4.26
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide (CID 24863522) is 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1.
What is the InChIKey of 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
The InChIKey is VVSAPIDRRVMKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c1-34-31(41)23-5-3-4-22(14-23)20-6-8-21(9-7-20)28(18-37-10-12-42-13-11-37)36(2)30(40)19-38-27-16-25(33)24(32)15-26(27)35-17-29(38)39/h3-9,14-17,28H,10-13,18-19H2,1-2H3,(H,34,41).
What are the key properties of 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide has a molecular weight of 608.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-(6,7-dichloro-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 24863522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).