7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one

C23H25N3O2 — CID 141376632

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
SMILESC[C@@H]1CN(c2ccc3c(c2)OC(=O)C(c2cc4ccccn4c2)C3)C[C@H](C)N1
InChIInChI=1S/C23H25N3O2/c1-15-12-26(13-16(2)24-15)20-7-6-17-10-21(23(27)28-22(17)11-20)18-9-19-5-3-4-8-25(19)14-18/h3-9,11,14-16,21,24H,10,12-13H2,1-2H3/t15-,16+,21?
InChIKeyJPDMPTSFGBRCBY-GWTOYCKXSA-N
MW375.47 g/mol
LogP3.37
Rot. Bonds2

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one (PubChem CID 141376632) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
PubChem CID141376632
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
SMILESC[C@@H]1CN(c2ccc3c(c2)OC(=O)C(c2cc4ccccn4c2)C3)C[C@H](C)N1
InChIInChI=1S/C23H25N3O2/c1-15-12-26(13-16(2)24-15)20-7-6-17-10-21(23(27)28-22(17)11-20)18-9-19-5-3-4-8-25(19)14-18/h3-9,11,14-16,21,24H,10,12-13H2,1-2H3/t15-,16+,21?
InChIKeyJPDMPTSFGBRCBY-GWTOYCKXSA-N
XLogP3.37
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one (CID 141376632) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one is C[C@@H]1CN(c2ccc3c(c2)OC(=O)C(c2cc4ccccn4c2)C3)C[C@H](C)N1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one?
The InChIKey is JPDMPTSFGBRCBY-GWTOYCKXSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-12-26(13-16(2)24-15)20-7-6-17-10-21(23(27)28-22(17)11-20)18-9-19-5-3-4-8-25(19)14-18/h3-9,11,14-16,21,24H,10,12-13H2,1-2H3/t15-,16+,21?.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).