(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H27N3O — CID 170011427

IUPAC(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1cc2c(c([C@@H]3CCCN3)c1)CCN(C(=O)c1cc(C)nc(C)c1)C2
InChIInChI=1S/C22H27N3O/c1-14-9-18-13-25(22(26)17-11-15(2)24-16(3)12-17)8-6-19(18)20(10-14)21-5-4-7-23-21/h9-12,21,23H,4-8,13H2,1-3H3/t21-/m0/s1
InChIKeyZPMDOBCKPAJYQB-NRFANRHFSA-N
MW349.48 g/mol
LogP3.63
Rot. Bonds2

About (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170011427) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170011427
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1cc2c(c([C@@H]3CCCN3)c1)CCN(C(=O)c1cc(C)nc(C)c1)C2
InChIInChI=1S/C22H27N3O/c1-14-9-18-13-25(22(26)17-11-15(2)24-16(3)12-17)8-6-19(18)20(10-14)21-5-4-7-23-21/h9-12,21,23H,4-8,13H2,1-3H3/t21-/m0/s1
InChIKeyZPMDOBCKPAJYQB-NRFANRHFSA-N
XLogP3.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methoxycyclopropyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011658
N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170011286
[(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011679
[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 171606542
(3,3-dimethylmorpholin-4-yl)-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011739
1-[7-tert-butyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
CID 171606531
[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
CID 171606770
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 171606675
6-tert-butyl-2-(2,6-dimethyl-4-pyridinyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindole
CID 170011367
[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone
CID 175915838
(5-propan-2-ylthiophen-3-yl)-(2-pyrrolidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 110241046
(5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912863

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170011427) is (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1cc2c(c([C@@H]3CCCN3)c1)CCN(C(=O)c1cc(C)nc(C)c1)C2.
What is the InChIKey of (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZPMDOBCKPAJYQB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O/c1-14-9-18-13-25(22(26)17-11-15(2)24-16(3)12-17)8-6-19(18)20(10-14)21-5-4-7-23-21/h9-12,21,23H,4-8,13H2,1-3H3/t21-/m0/s1.
What are the key properties of (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 349.48 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170011427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).