1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea

C27H34N4O5 — CID 25452925

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C27H34N4O5/c1-5-30-12-8-9-20(30)17-31(27(33)29-21-10-6-7-11-23(21)34-2)16-19-13-18-14-24(35-3)25(36-4)15-22(18)28-26(19)32/h6-7,10-11,13-15,20H,5,8-9,12,16-17H2,1-4H3,(H,28,32)(H,29,33)/t20-/m1/s1
InChIKeyPGFIGEWBZZGQDU-HXUWFJFHSA-N
MW494.59 g/mol
LogP4.07
Rot. Bonds9

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea (PubChem CID 25452925) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
PubChem CID25452925
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
SMILESCCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C27H34N4O5/c1-5-30-12-8-9-20(30)17-31(27(33)29-21-10-6-7-11-23(21)34-2)16-19-13-18-14-24(35-3)25(36-4)15-22(18)28-26(19)32/h6-7,10-11,13-15,20H,5,8-9,12,16-17H2,1-4H3,(H,28,32)(H,29,33)/t20-/m1/s1
InChIKeyPGFIGEWBZZGQDU-HXUWFJFHSA-N
XLogP4.07
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 25452247
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 652717
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 25451466
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea
CID 1437316
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194886
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-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 1430433
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylurea
CID 3194547
1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3194970
1-[2-(diethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3194987

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea (CID 25452925) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea is CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
The InChIKey is PGFIGEWBZZGQDU-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-5-30-12-8-9-20(30)17-31(27(33)29-21-10-6-7-11-23(21)34-2)16-19-13-18-14-24(35-3)25(36-4)15-22(18)28-26(19)32/h6-7,10-11,13-15,20H,5,8-9,12,16-17H2,1-4H3,(H,28,32)(H,29,33)/t20-/m1/s1.
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea has a molecular weight of 494.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 25452925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).