[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone

C25H25N3O4 — CID 86275797

IUPAC[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone
SMILESCOc1cc(-c2cnc3ccccc3c2)ccc1C(=O)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C25H25N3O4/c1-32-22-15-17(19-14-18-4-2-3-5-21(18)26-16-19)6-7-20(22)23(29)27-10-12-28(13-11-27)24(30)25(31)8-9-25/h2-7,14-16,31H,8-13H2,1H3
InChIKeySOPFXUIISGTIMT-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.72
Rot. Bonds4

About [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone

[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone (PubChem CID 86275797) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone
PubChem CID86275797
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone
SMILESCOc1cc(-c2cnc3ccccc3c2)ccc1C(=O)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C25H25N3O4/c1-32-22-15-17(19-14-18-4-2-3-5-21(18)26-16-19)6-7-20(22)23(29)27-10-12-28(13-11-27)24(30)25(31)8-9-25/h2-7,14-16,31H,8-13H2,1H3
InChIKeySOPFXUIISGTIMT-UHFFFAOYSA-N
XLogP2.72
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone?
The IUPAC name of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone (CID 86275797) is [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone.
What is the SMILES notation for [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone?
The canonical SMILES for [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone is COc1cc(-c2cnc3ccccc3c2)ccc1C(=O)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone?
The InChIKey is SOPFXUIISGTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-32-22-15-17(19-14-18-4-2-3-5-21(18)26-16-19)6-7-20(22)23(29)27-10-12-28(13-11-27)24(30)25(31)8-9-25/h2-7,14-16,31H,8-13H2,1H3.
What are the key properties of [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone?
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone has a molecular weight of 431.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(2-methoxy-4-quinolin-3-ylphenyl)methanone is sourced from PubChem (CID 86275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).