[7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea

C28H26ClN5O3 — CID 178034390

IUPAC[7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea
SMILESC[C@@H](c1cccc(OCc2cccc(-c3cn[nH]c3)c2)c1)N1C(=O)C(NC(N)=O)Cc2ccc(Cl)cc21
InChIInChI=1S/C28H26ClN5O3/c1-17(34-26-13-23(29)9-8-21(26)12-25(27(34)35)33-28(30)36)19-5-3-7-24(11-19)37-16-18-4-2-6-20(10-18)22-14-31-32-15-22/h2-11,13-15,17,25H,12,16H2,1H3,(H,31,32)(H3,30,33,36)/t17-,25?/m0/s1
InChIKeyHDUXXLQSHWAKPM-LFUZPPSTSA-N
MW516.00 g/mol
LogP5.00
Rot. Bonds7

About [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea

[7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea (PubChem CID 178034390) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea.

Molecular Properties

Compound Name[7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea
PubChem CID178034390
Molecular FormulaC28H26ClN5O3
Molecular Weight516.00 g/mol
Exact Mass515.17
IUPAC Name[7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea
SMILESC[C@@H](c1cccc(OCc2cccc(-c3cn[nH]c3)c2)c1)N1C(=O)C(NC(N)=O)Cc2ccc(Cl)cc21
InChIInChI=1S/C28H26ClN5O3/c1-17(34-26-13-23(29)9-8-21(26)12-25(27(34)35)33-28(30)36)19-5-3-7-24(11-19)37-16-18-4-2-6-20(10-18)22-14-31-32-15-22/h2-11,13-15,17,25H,12,16H2,1H3,(H,31,32)(H3,30,33,36)/t17-,25?/m0/s1
InChIKeyHDUXXLQSHWAKPM-LFUZPPSTSA-N
XLogP5.00
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea?
The IUPAC name of [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea (CID 178034390) is [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea.
What is the SMILES notation for [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea?
The canonical SMILES for [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea is C[C@@H](c1cccc(OCc2cccc(-c3cn[nH]c3)c2)c1)N1C(=O)C(NC(N)=O)Cc2ccc(Cl)cc21.
What is the InChIKey of [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea?
The InChIKey is HDUXXLQSHWAKPM-LFUZPPSTSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-17(34-26-13-23(29)9-8-21(26)12-25(27(34)35)33-28(30)36)19-5-3-7-24(11-19)37-16-18-4-2-6-20(10-18)22-14-31-32-15-22/h2-11,13-15,17,25H,12,16H2,1H3,(H,31,32)(H3,30,33,36)/t17-,25?/m0/s1.
What are the key properties of [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea?
[7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea has a molecular weight of 516.00 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-oxo-1-[(1S)-1-[3-[[3-(1H-pyrazol-4-yl)phenyl]methoxy]phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea is sourced from PubChem (CID 178034390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).