1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea

C25H24N4O4 — CID 86591483

IUPAC1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
SMILESCc1c(NC(=O)NC2CC2)ccc(Oc2ccnc3cc(OC[C@H]4CO4)c(C#N)cc23)c1C
InChIInChI=1S/C25H24N4O4/c1-14-15(2)22(6-5-20(14)29-25(30)28-17-3-4-17)33-23-7-8-27-21-10-24(32-13-18-12-31-18)16(11-26)9-19(21)23/h5-10,17-18H,3-4,12-13H2,1-2H3,(H2,28,29,30)/t18-/m1/s1
InChIKeyCVQHCXUDPCALIO-GOSISDBHSA-N
MW444.49 g/mol
LogP4.58
Rot. Bonds7

About 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea

1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea (PubChem CID 86591483) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
PubChem CID86591483
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
SMILESCc1c(NC(=O)NC2CC2)ccc(Oc2ccnc3cc(OC[C@H]4CO4)c(C#N)cc23)c1C
InChIInChI=1S/C25H24N4O4/c1-14-15(2)22(6-5-20(14)29-25(30)28-17-3-4-17)33-23-7-8-27-21-10-24(32-13-18-12-31-18)16(11-26)9-19(21)23/h5-10,17-18H,3-4,12-13H2,1-2H3,(H2,28,29,30)/t18-/m1/s1
InChIKeyCVQHCXUDPCALIO-GOSISDBHSA-N
XLogP4.58
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea (CID 86591483) is 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea is Cc1c(NC(=O)NC2CC2)ccc(Oc2ccnc3cc(OC[C@H]4CO4)c(C#N)cc23)c1C.
What is the InChIKey of 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
The InChIKey is CVQHCXUDPCALIO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14-15(2)22(6-5-20(14)29-25(30)28-17-3-4-17)33-23-7-8-27-21-10-24(32-13-18-12-31-18)16(11-26)9-19(21)23/h5-10,17-18H,3-4,12-13H2,1-2H3,(H2,28,29,30)/t18-/m1/s1.
What are the key properties of 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea has a molecular weight of 444.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea is sourced from PubChem (CID 86591483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).