1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C25H29N3O4 — CID 1462808

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C25H29N3O4/c1-16-10-11-17(2)23-20(16)13-18(24(29)27-23)14-28(15-19-7-6-12-32-19)25(30)26-21-8-4-5-9-22(21)31-3/h4-5,8-11,13,19H,6-7,12,14-15H2,1-3H3,(H,26,30)(H,27,29)/t19-/m0/s1
InChIKeyZFAKXHTUFDGWBD-IBGZPJMESA-N
MW435.52 g/mol
LogP4.37
Rot. Bonds6

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 1462808) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID1462808
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C25H29N3O4/c1-16-10-11-17(2)23-20(16)13-18(24(29)27-23)14-28(15-19-7-6-12-32-19)25(30)26-21-8-4-5-9-22(21)31-3/h4-5,8-11,13,19H,6-7,12,14-15H2,1-3H3,(H,26,30)(H,27,29)/t19-/m0/s1
InChIKeyZFAKXHTUFDGWBD-IBGZPJMESA-N
XLogP4.37
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462812
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3172385
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462806
3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462803
3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1138187
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1136768
3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462485
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 773145
1-benzyl-3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467453
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3194371

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 1462808) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is COc1ccccc1NC(=O)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is ZFAKXHTUFDGWBD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-10-11-17(2)23-20(16)13-18(24(29)27-23)14-28(15-19-7-6-12-32-19)25(30)26-21-8-4-5-9-22(21)31-3/h4-5,8-11,13,19H,6-7,12,14-15H2,1-3H3,(H,26,30)(H,27,29)/t19-/m0/s1.
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 435.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 1462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).