1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea

C26H32N4O2 — CID 1462366

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
SMILESCCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1
InChIInChI=1S/C26H32N4O2/c1-4-29-14-8-11-23(29)17-30(26(32)27-22-9-6-5-7-10-22)16-21-15-20-13-12-18(2)19(3)24(20)28-25(21)31/h5-7,9-10,12-13,15,23H,4,8,11,14,16-17H2,1-3H3,(H,27,32)(H,28,31)/t23-/m0/s1
InChIKeyGIKNDLOZCXRWCS-QHCPKHFHSA-N
MW432.57 g/mol
LogP4.66
Rot. Bonds6

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea (PubChem CID 1462366) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
PubChem CID1462366
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
SMILESCCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1
InChIInChI=1S/C26H32N4O2/c1-4-29-14-8-11-23(29)17-30(26(32)27-22-9-6-5-7-10-22)16-21-15-20-13-12-18(2)19(3)24(20)28-25(21)31/h5-7,9-10,12-13,15,23H,4,8,11,14,16-17H2,1-3H3,(H,27,32)(H,28,31)/t23-/m0/s1
InChIKeyGIKNDLOZCXRWCS-QHCPKHFHSA-N
XLogP4.66
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
CID 1462373
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 3192122
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 1434865
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylurea
CID 3194547
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1437586
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 25409633
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea
CID 141337922
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
CID 1462315
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 652717
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
CID 1138044
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3195061
1-[2-(dimethylamino)ethyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 94802947

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea (CID 1462366) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea is CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea?
The InChIKey is GIKNDLOZCXRWCS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-4-29-14-8-11-23(29)17-30(26(32)27-22-9-6-5-7-10-22)16-21-15-20-13-12-18(2)19(3)24(20)28-25(21)31/h5-7,9-10,12-13,15,23H,4,8,11,14,16-17H2,1-3H3,(H,27,32)(H,28,31)/t23-/m0/s1.
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea has a molecular weight of 432.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 1462366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).