3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one

C19H24N2O3 — CID 126820803

IUPAC3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one
SMILESCN1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1C(C)(C)C
InChIInChI=1S/C19H24N2O3/c1-19(2,3)16-12-21(10-9-20(16)4)17(22)15-11-13-7-5-6-8-14(13)18(23)24-15/h5-8,11,16H,9-10,12H2,1-4H3
InChIKeyOVSRPPSHQHLSKC-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.60
Rot. Bonds1

About 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one

3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one (PubChem CID 126820803) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one
PubChem CID126820803
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one
SMILESCN1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1C(C)(C)C
InChIInChI=1S/C19H24N2O3/c1-19(2,3)16-12-21(10-9-20(16)4)17(22)15-11-13-7-5-6-8-14(13)18(23)24-15/h5-8,11,16H,9-10,12H2,1-4H3
InChIKeyOVSRPPSHQHLSKC-UHFFFAOYSA-N
XLogP2.60
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
CID 154755476
3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
CID 172882133
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 1221111
methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 124736988
3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one
CID 136539492
tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 164580364
tert-butyl 4-(6-fluoro-1-oxoisochromene-3-carbonyl)piperazine-1-carboxylate
CID 175651551
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
CID 175651883
7-methyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)isochromen-1-one
CID 175651576
1-benzofuran-2-yl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263992
(3-aminopyrrolidin-1-yl)-(1-benzofuran-2-yl)methanone;hydrochloride
CID 119482537

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one?
The IUPAC name of 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one (CID 126820803) is 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one.
What is the SMILES notation for 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one?
The canonical SMILES for 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one is CN1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one?
The InChIKey is OVSRPPSHQHLSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,3)16-12-21(10-9-20(16)4)17(22)15-11-13-7-5-6-8-14(13)18(23)24-15/h5-8,11,16H,9-10,12H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one?
3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one has a molecular weight of 328.41 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one is sourced from PubChem (CID 126820803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).