1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea

C31H33N5O4 — CID 142137185

IUPAC1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
SMILESCc1c(NC(=O)NC2CC2)ccc(Oc2ccnc3cc(OC[C@H](C=C=O)CN4CCCC4)c(C#N)cc23)c1C
InChIInChI=1S/C31H33N5O4/c1-20-21(2)28(8-7-26(20)35-31(38)34-24-5-6-24)40-29-9-11-33-27-16-30(23(17-32)15-25(27)29)39-19-22(10-14-37)18-36-12-3-4-13-36/h7-11,15-16,22,24H,3-6,12-13,18-19H2,1-2H3,(H2,34,35,38)/t22-/m1/s1
InChIKeyVSKMMUCJJVQRQH-JOCHJYFZSA-N
MW539.64 g/mol
LogP5.28
Rot. Bonds10

About 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea

1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea (PubChem CID 142137185) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
PubChem CID142137185
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Name1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
SMILESCc1c(NC(=O)NC2CC2)ccc(Oc2ccnc3cc(OC[C@H](C=C=O)CN4CCCC4)c(C#N)cc23)c1C
InChIInChI=1S/C31H33N5O4/c1-20-21(2)28(8-7-26(20)35-31(38)34-24-5-6-24)40-29-9-11-33-27-16-30(23(17-32)15-25(27)29)39-19-22(10-14-37)18-36-12-3-4-13-36/h7-11,15-16,22,24H,3-6,12-13,18-19H2,1-2H3,(H2,34,35,38)/t22-/m1/s1
InChIKeyVSKMMUCJJVQRQH-JOCHJYFZSA-N
XLogP5.28
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea (CID 142137185) is 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea is Cc1c(NC(=O)NC2CC2)ccc(Oc2ccnc3cc(OC[C@H](C=C=O)CN4CCCC4)c(C#N)cc23)c1C.
What is the InChIKey of 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
The InChIKey is VSKMMUCJJVQRQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-20-21(2)28(8-7-26(20)35-31(38)34-24-5-6-24)40-29-9-11-33-27-16-30(23(17-32)15-25(27)29)39-19-22(10-14-37)18-36-12-3-4-13-36/h7-11,15-16,22,24H,3-6,12-13,18-19H2,1-2H3,(H2,34,35,38)/t22-/m1/s1.
What are the key properties of 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea?
1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea has a molecular weight of 539.64 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea is sourced from PubChem (CID 142137185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).