7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one

C20H27N3O3 — CID 56721178

IUPAC7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CN3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)ccc12
InChIInChI=1S/C20H27N3O3/c1-14-9-20(25)26-19-10-15(3-4-16(14)19)11-22-12-17(18(24)13-22)23-7-5-21(2)6-8-23/h3-4,9-10,17-18,24H,5-8,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyNEAUSUCLTVCFRF-ROUUACIJSA-N
MW357.45 g/mol
LogP0.89
Rot. Bonds3

About 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one

7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one (PubChem CID 56721178) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one
PubChem CID56721178
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(CN3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)ccc12
InChIInChI=1S/C20H27N3O3/c1-14-9-20(25)26-19-10-15(3-4-16(14)19)11-22-12-17(18(24)13-22)23-7-5-21(2)6-8-23/h3-4,9-10,17-18,24H,5-8,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyNEAUSUCLTVCFRF-ROUUACIJSA-N
XLogP0.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-4-methylchromen-2-one
CID 50979562
7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
CID 133125939
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
7-(4,4-dihydroxybutyl)-4-methylchromen-2-one
CID 156779613
7-ethyl-4-methylchromen-2-one
CID 5160585
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
7-[[ethyl-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]methyl]-4-methylchromen-2-one
CID 133128716
(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 29211765
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one (CID 56721178) is 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(CN3C[C@H](O)[C@@H](N4CCN(C)CC4)C3)ccc12.
What is the InChIKey of 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one?
The InChIKey is NEAUSUCLTVCFRF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-9-20(25)26-19-10-15(3-4-16(14)19)11-22-12-17(18(24)13-22)23-7-5-21(2)6-8-23/h3-4,9-10,17-18,24H,5-8,11-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one?
7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one has a molecular weight of 357.45 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 56721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).