N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide

C43H53ClN6O6 — CID 91522705

IUPACN-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(OC)c(C(C(=O)Nc3ccccc3Cl)n3c(O)cn(Cc4ccccc4)c3=O)nc12
InChIInChI=1S/C43H53ClN6O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-28-36(51)45-35-27-21-24-32-38(35)47-40(50(56-2)42(32)54)39(41(53)46-34-26-20-19-25-33(34)44)49-37(52)30-48(43(49)55)29-31-22-16-15-17-23-31/h15-17,19-27,30,39,52H,3-14,18,28-29H2,1-2H3,(H,45,51)(H,46,53)
InChIKeyGLRJPMWDBHYNNI-UHFFFAOYSA-N
MW785.39 g/mol
LogP8.47
Rot. Bonds22

About N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide

N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide (PubChem CID 91522705) has the molecular formula C43H53ClN6O6 and a molecular weight of 785.39 g/mol. Its IUPAC name is N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide.

Molecular Properties

Compound NameN-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide
PubChem CID91522705
Molecular FormulaC43H53ClN6O6
Molecular Weight785.39 g/mol
Exact Mass784.37
IUPAC NameN-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(OC)c(C(C(=O)Nc3ccccc3Cl)n3c(O)cn(Cc4ccccc4)c3=O)nc12
InChIInChI=1S/C43H53ClN6O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-28-36(51)45-35-27-21-24-32-38(35)47-40(50(56-2)42(32)54)39(41(53)46-34-26-20-19-25-33(34)44)49-37(52)30-48(43(49)55)29-31-22-16-15-17-23-31/h15-17,19-27,30,39,52H,3-14,18,28-29H2,1-2H3,(H,45,51)(H,46,53)
InChIKeyGLRJPMWDBHYNNI-UHFFFAOYSA-N
XLogP8.47
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.39
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)octanamide
CID 2292983
N-(2-chlorophenyl)hexanamide
CID 4644560
N-naphthalen-1-yldodecanamide
CID 588517
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 18592071
N-(2-chlorophenyl)-4-(octanoylamino)benzamide
CID 171980600
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide
CID 59701990
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54791904
N-(2-methoxyquinolin-8-yl)heptanamide
CID 141137919
2-(hexacosanoylamino)benzoic acid
CID 123304158
N-quinolin-8-ylundecanamide
CID 3567928

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide?
The IUPAC name of N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide (CID 91522705) is N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide.
What is the SMILES notation for N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide?
The canonical SMILES for N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(OC)c(C(C(=O)Nc3ccccc3Cl)n3c(O)cn(Cc4ccccc4)c3=O)nc12.
What is the InChIKey of N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide?
The InChIKey is GLRJPMWDBHYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53ClN6O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-28-36(51)45-35-27-21-24-32-38(35)47-40(50(56-2)42(32)54)39(41(53)46-34-26-20-19-25-33(34)44)49-37(52)30-48(43(49)55)29-31-22-16-15-17-23-31/h15-17,19-27,30,39,52H,3-14,18,28-29H2,1-2H3,(H,45,51)(H,46,53).
What are the key properties of N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide?
N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide has a molecular weight of 785.39 g/mol, XLogP of 8.47, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-3-methoxy-4-oxoquinazolin-8-yl]hexadecanamide is sourced from PubChem (CID 91522705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).