1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea

C25H30N4O3 — CID 122424649

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cccc(OC)c3nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H30N4O3/c1-17-21(14-19-10-7-11-23(32-3)24(19)26-17)27-25(30)28-22-16-29(12-13-31-2)15-20(22)18-8-5-4-6-9-18/h4-11,14,20,22H,12-13,15-16H2,1-3H3,(H2,27,28,30)/t20-,22+/m0/s1
InChIKeyZFTJBDKQLMOGGV-RBBKRZOGSA-N
MW434.54 g/mol
LogP3.79
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea (PubChem CID 122424649) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
PubChem CID122424649
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc3cccc(OC)c3nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H30N4O3/c1-17-21(14-19-10-7-11-23(32-3)24(19)26-17)27-25(30)28-22-16-29(12-13-31-2)15-20(22)18-8-5-4-6-9-18/h4-11,14,20,22H,12-13,15-16H2,1-3H3,(H2,27,28,30)/t20-,22+/m0/s1
InChIKeyZFTJBDKQLMOGGV-RBBKRZOGSA-N
XLogP3.79
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
CID 122424599
1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122424748
1-[(3S)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 163703215
N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
CID 122424687
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylquinolin-3-yl)urea
CID 122424571
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122433481
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71471487
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenylquinolin-3-yl)urea
CID 122424586

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea (CID 122424649) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc3cccc(OC)c3nc2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea?
The InChIKey is ZFTJBDKQLMOGGV-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-21(14-19-10-7-11-23(32-3)24(19)26-17)27-25(30)28-22-16-29(12-13-31-2)15-20(22)18-8-5-4-6-9-18/h4-11,14,20,22H,12-13,15-16H2,1-3H3,(H2,27,28,30)/t20-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea has a molecular weight of 434.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea is sourced from PubChem (CID 122424649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).