1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene

C29H26Cl2N6O3 — CID 143489748

IUPAC1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene
SMILESC[C@H](NC(=O)NCc1cccc(Cl)c1)c1nc(-c2ccc3[nH]c(=O)cc(N=O)c3c2)c(Cl)[nH]1.Cc1ccccc1
InChIInChI=1S/C22H18Cl2N6O3.C7H8/c1-11(26-22(32)25-10-12-3-2-4-14(23)7-12)21-28-19(20(24)29-21)13-5-6-16-15(8-13)17(30-33)9-18(31)27-16;1-7-5-3-2-4-6-7/h2-9,11H,10H2,1H3,(H,27,31)(H,28,29)(H2,25,26,32);2-6H,1H3/t11-;/m0./s1
InChIKeyDYNGSTGFHKXHAM-MERQFXBCSA-N
MW577.47 g/mol
LogP7.18
Rot. Bonds6

About 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene

1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene (PubChem CID 143489748) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene.

Molecular Properties

Compound Name1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene
PubChem CID143489748
Molecular FormulaC29H26Cl2N6O3
Molecular Weight577.47 g/mol
Exact Mass576.14
IUPAC Name1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene
SMILESC[C@H](NC(=O)NCc1cccc(Cl)c1)c1nc(-c2ccc3[nH]c(=O)cc(N=O)c3c2)c(Cl)[nH]1.Cc1ccccc1
InChIInChI=1S/C22H18Cl2N6O3.C7H8/c1-11(26-22(32)25-10-12-3-2-4-14(23)7-12)21-28-19(20(24)29-21)13-5-6-16-15(8-13)17(30-33)9-18(31)27-16;1-7-5-3-2-4-6-7/h2-9,11H,10H2,1H3,(H,27,31)(H,28,29)(H2,25,26,32);2-6H,1H3/t11-;/m0./s1
InChIKeyDYNGSTGFHKXHAM-MERQFXBCSA-N
XLogP7.18
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene?
The IUPAC name of 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene (CID 143489748) is 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene.
What is the SMILES notation for 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene?
The canonical SMILES for 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene is C[C@H](NC(=O)NCc1cccc(Cl)c1)c1nc(-c2ccc3[nH]c(=O)cc(N=O)c3c2)c(Cl)[nH]1.Cc1ccccc1.
What is the InChIKey of 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene?
The InChIKey is DYNGSTGFHKXHAM-MERQFXBCSA-N. The full InChI is InChI=1S/C22H18Cl2N6O3.C7H8/c1-11(26-22(32)25-10-12-3-2-4-14(23)7-12)21-28-19(20(24)29-21)13-5-6-16-15(8-13)17(30-33)9-18(31)27-16;1-7-5-3-2-4-6-7/h2-9,11H,10H2,1H3,(H,27,31)(H,28,29)(H2,25,26,32);2-6H,1H3/t11-;/m0./s1.
What are the key properties of 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene?
1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene has a molecular weight of 577.47 g/mol, XLogP of 7.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-chloro-4-(4-nitroso-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]ethyl]-3-[(3-chlorophenyl)methyl]urea;toluene is sourced from PubChem (CID 143489748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).