1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea

C38H37F3N6O5 — CID 178034440

IUPAC1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
SMILESCOc1cccc2c1N([C@@H](C)c1ccccc1)C(=O)[C@H](N(C(N)=O)c1ccc(CCN3C(=O)C(NC(N)=O)Cc4ccc(C(F)(F)F)cc43)cc1)C2
InChIInChI=1S/C38H37F3N6O5/c1-22(24-7-4-3-5-8-24)46-33-26(9-6-10-32(33)52-2)20-31(35(46)49)47(37(43)51)28-15-11-23(12-16-28)17-18-45-30-21-27(38(39,40)41)14-13-25(30)19-29(34(45)48)44-36(42)50/h3-16,21-22,29,31H,17-20H2,1-2H3,(H2,43,51)(H3,42,44,50)/t22-,29?,31+/m0/s1
InChIKeyZUQBBHHHADNKEQ-FXDFPYRKSA-N
MW714.75 g/mol
LogP5.49
Rot. Bonds9

About 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea

1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea (PubChem CID 178034440) has the molecular formula C38H37F3N6O5 and a molecular weight of 714.75 g/mol. Its IUPAC name is 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea.

Molecular Properties

Compound Name1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
PubChem CID178034440
Molecular FormulaC38H37F3N6O5
Molecular Weight714.75 g/mol
Exact Mass714.28
IUPAC Name1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
SMILESCOc1cccc2c1N([C@@H](C)c1ccccc1)C(=O)[C@H](N(C(N)=O)c1ccc(CCN3C(=O)C(NC(N)=O)Cc4ccc(C(F)(F)F)cc43)cc1)C2
InChIInChI=1S/C38H37F3N6O5/c1-22(24-7-4-3-5-8-24)46-33-26(9-6-10-32(33)52-2)20-31(35(46)49)47(37(43)51)28-15-11-23(12-16-28)17-18-45-30-21-27(38(39,40)41)14-13-25(30)19-29(34(45)48)44-36(42)50/h3-16,21-22,29,31H,17-20H2,1-2H3,(H2,43,51)(H3,42,44,50)/t22-,29?,31+/m0/s1
InChIKeyZUQBBHHHADNKEQ-FXDFPYRKSA-N
XLogP5.49
TPSA151.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea?
The IUPAC name of 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea (CID 178034440) is 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea.
What is the SMILES notation for 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea?
The canonical SMILES for 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea is COc1cccc2c1N([C@@H](C)c1ccccc1)C(=O)[C@H](N(C(N)=O)c1ccc(CCN3C(=O)C(NC(N)=O)Cc4ccc(C(F)(F)F)cc43)cc1)C2.
What is the InChIKey of 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea?
The InChIKey is ZUQBBHHHADNKEQ-FXDFPYRKSA-N. The full InChI is InChI=1S/C38H37F3N6O5/c1-22(24-7-4-3-5-8-24)46-33-26(9-6-10-32(33)52-2)20-31(35(46)49)47(37(43)51)28-15-11-23(12-16-28)17-18-45-30-21-27(38(39,40)41)14-13-25(30)19-29(34(45)48)44-36(42)50/h3-16,21-22,29,31H,17-20H2,1-2H3,(H2,43,51)(H3,42,44,50)/t22-,29?,31+/m0/s1.
What are the key properties of 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea?
1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea has a molecular weight of 714.75 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(carbamoylamino)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]ethyl]phenyl]-1-[(3R)-8-methoxy-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea is sourced from PubChem (CID 178034440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).