1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H25N5O2 — CID 118075401

IUPAC1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C
InChIInChI=1S/C26H25N5O2/c1-16-7-10-22-24(31(16)17(2)32)12-11-21(19-14-28-30(15-19)20-8-9-20)25(22)33-26-27-13-18-5-3-4-6-23(18)29-26/h3-6,11-16,20H,7-10H2,1-2H3/t16-/m0/s1
InChIKeyAAGLONFBXIQABR-INIZCTEOSA-N
MW439.52 g/mol
LogP5.31
Rot. Bonds4

About 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118075401) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118075401
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C
InChIInChI=1S/C26H25N5O2/c1-16-7-10-22-24(31(16)17(2)32)12-11-21(19-14-28-30(15-19)20-8-9-20)25(22)33-26-27-13-18-5-3-4-6-23(18)29-26/h3-6,11-16,20H,7-10H2,1-2H3/t16-/m0/s1
InChIKeyAAGLONFBXIQABR-INIZCTEOSA-N
XLogP5.31
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118075401) is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is AAGLONFBXIQABR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-7-10-22-24(31(16)17(2)32)12-11-21(19-14-28-30(15-19)20-8-9-20)25(22)33-26-27-13-18-5-3-4-6-23(18)29-26/h3-6,11-16,20H,7-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 439.52 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118075401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).