6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole

C23H31N3 — CID 170011367

IUPAC6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole
SMILESCc1cc(N2Cc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)cc(C)n1
InChIInChI=1S/C23H31N3/c1-15-9-19(10-16(2)25-15)26-13-17-11-18(23(3,4)5)12-20(21(17)14-26)22-7-6-8-24-22/h9-12,22,24H,6-8,13-14H2,1-5H3/t22-/m0/s1
InChIKeyTVOOUAMTMXVOFM-QFIPXVFZSA-N
MW349.52 g/mol
LogP4.94
Rot. Bonds2

About 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole

6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole (PubChem CID 170011367) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole
PubChem CID170011367
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole
SMILESCc1cc(N2Cc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)cc(C)n1
InChIInChI=1S/C23H31N3/c1-15-9-19(10-16(2)25-15)26-13-17-11-18(23(3,4)5)12-20(21(17)14-26)22-7-6-8-24-22/h9-12,22,24H,6-8,13-14H2,1-5H3/t22-/m0/s1
InChIKeyTVOOUAMTMXVOFM-QFIPXVFZSA-N
XLogP4.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole?
The IUPAC name of 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole (CID 170011367) is 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole?
The canonical SMILES for 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole is Cc1cc(N2Cc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)cc(C)n1.
What is the InChIKey of 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole?
The InChIKey is TVOOUAMTMXVOFM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3/c1-15-9-19(10-16(2)25-15)26-13-17-11-18(23(3,4)5)12-20(21(17)14-26)22-7-6-8-24-22/h9-12,22,24H,6-8,13-14H2,1-5H3/t22-/m0/s1.
What are the key properties of 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole?
6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole has a molecular weight of 349.52 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 170011367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).