(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C17H24N2O2 — CID 124925289

IUPAC(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1Cc2cc(CCN3CCN[C@@H](C)C3)ccc2C(=O)O1
InChIInChI=1S/C17H24N2O2/c1-12-11-19(8-6-18-12)7-5-14-3-4-16-15(10-14)9-13(2)21-17(16)20/h3-4,10,12-13,18H,5-9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyPWMLKYUEHVVARM-QWHCGFSZSA-N
MW288.39 g/mol
LogP1.62
Rot. Bonds3

About (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 124925289) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
PubChem CID124925289
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1Cc2cc(CCN3CCN[C@@H](C)C3)ccc2C(=O)O1
InChIInChI=1S/C17H24N2O2/c1-12-11-19(8-6-18-12)7-5-14-3-4-16-15(10-14)9-13(2)21-17(16)20/h3-4,10,12-13,18H,5-9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyPWMLKYUEHVVARM-QWHCGFSZSA-N
XLogP1.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 124925289) is (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is C[C@@H]1Cc2cc(CCN3CCN[C@@H](C)C3)ccc2C(=O)O1.
What is the InChIKey of (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
The InChIKey is PWMLKYUEHVVARM-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-11-19(8-6-18-12)7-5-14-3-4-16-15(10-14)9-13(2)21-17(16)20/h3-4,10,12-13,18H,5-9,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?
(3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 288.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-6-[2-[(3S)-3-methylpiperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 124925289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).