6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C20H29N3O2 — CID 130271535

IUPAC6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESC[C@H]1NCC[C@@H](C2CCNCC2)[C@@H]1COc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C20H29N3O2/c1-13-19(17(6-9-22-13)14-4-7-21-8-5-14)12-25-16-3-2-15-11-23-20(24)18(15)10-16/h2-3,10,13-14,17,19,21-22H,4-9,11-12H2,1H3,(H,23,24)/t13-,17+,19-/m1/s1
InChIKeyUUWIDRRMZOXLSN-XVGQJIODSA-N
MW343.47 g/mol
LogP1.92
Rot. Bonds4

About 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 130271535) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID130271535
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESC[C@H]1NCC[C@@H](C2CCNCC2)[C@@H]1COc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C20H29N3O2/c1-13-19(17(6-9-22-13)14-4-7-21-8-5-14)12-25-16-3-2-15-11-23-20(24)18(15)10-16/h2-3,10,13-14,17,19,21-22H,4-9,11-12H2,1H3,(H,23,24)/t13-,17+,19-/m1/s1
InChIKeyUUWIDRRMZOXLSN-XVGQJIODSA-N
XLogP1.92
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 130271535) is 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is C[C@H]1NCC[C@@H](C2CCNCC2)[C@@H]1COc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is UUWIDRRMZOXLSN-XVGQJIODSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13-19(17(6-9-22-13)14-4-7-21-8-5-14)12-25-16-3-2-15-11-23-20(24)18(15)10-16/h2-3,10,13-14,17,19,21-22H,4-9,11-12H2,1H3,(H,23,24)/t13-,17+,19-/m1/s1.
What are the key properties of 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 343.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 130271535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).