(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

C22H24N2O4 — CID 25465660

IUPAC(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@]3(C)Cc4ccccc4C(=O)O3)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-22(15-16-5-3-4-6-19(16)20(25)28-22)21(26)24-13-11-23(12-14-24)17-7-9-18(27-2)10-8-17/h3-10H,11-15H2,1-2H3/t22-/m0/s1
InChIKeyDCOIOIWFJBLDPA-QFIPXVFZSA-N
MW380.44 g/mol
LogP2.52
Rot. Bonds3

About (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (PubChem CID 25465660) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
PubChem CID25465660
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@]3(C)Cc4ccccc4C(=O)O3)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-22(15-16-5-3-4-6-19(16)20(25)28-22)21(26)24-13-11-23(12-14-24)17-7-9-18(27-2)10-8-17/h3-10H,11-15H2,1-2H3/t22-/m0/s1
InChIKeyDCOIOIWFJBLDPA-QFIPXVFZSA-N
XLogP2.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 78791442
3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55808352
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
N-cyclopropyl-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]propanamide
CID 55490095
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55434967
(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 95577043
1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 108970865
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 113198428

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (CID 25465660) is (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is COc1ccc(N2CCN(C(=O)[C@]3(C)Cc4ccccc4C(=O)O3)CC2)cc1.
What is the InChIKey of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is DCOIOIWFJBLDPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(15-16-5-3-4-6-19(16)20(25)28-22)21(26)24-13-11-23(12-14-24)17-7-9-18(27-2)10-8-17/h3-10H,11-15H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 380.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 25465660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).