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

C23H23N3O2 — CID 139430953

IUPAC7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
SMILESCC1CN(c2ccc3cc(-c4cc5ccccn5c4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C23H23N3O2/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/h3-11,14-16,24H,12-13H2,1-2H3/t15-,16?/m0/s1
InChIKeyPDRCQAUOAWNATE-VYRBHSGPSA-N
MW373.46 g/mol
LogP3.90
Rot. Bonds2

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

7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one (PubChem CID 139430953) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
PubChem CID139430953
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one
SMILESCC1CN(c2ccc3cc(-c4cc5ccccn5c4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C23H23N3O2/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/h3-11,14-16,24H,12-13H2,1-2H3/t15-,16?/m0/s1
InChIKeyPDRCQAUOAWNATE-VYRBHSGPSA-N
XLogP3.90
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-dimethylpiperazin-1-yl)-3-pyrrolo[1,2-a]pyrimidin-7-ylchromen-2-one
CID 123896689
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(8-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 71621549
7-(3,5-dimethylpiperazin-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 123206233
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
CID 71621397
3-(3,5-dimethoxyphenyl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123141054
7-(3,5-dimethylpiperazin-1-yl)-3-(5-methylpyrazolo[1,5-a]pyridin-2-yl)chromen-2-one
CID 123816023
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(3,5-dimethylpiperazin-1-yl)chromen-2-one
CID 78137032
3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123210784
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263798
3-imidazo[1,2-a]pyridin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 163611979
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
CID 141376632
7-(3-methylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 123296157

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one?
The IUPAC name of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one (CID 139430953) is 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one.
What is the SMILES notation for 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one?
The canonical SMILES for 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one is CC1CN(c2ccc3cc(-c4cc5ccccn5c4)c(=O)oc3c2)C[C@H](C)N1.
What is the InChIKey of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one?
The InChIKey is PDRCQAUOAWNATE-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H23N3O2/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/h3-11,14-16,24H,12-13H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one?
7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one has a molecular weight of 373.46 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-ylchromen-2-one is sourced from PubChem (CID 139430953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).