[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

C23H29N3O — CID 171606675

IUPAC[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)c1cccnc1)CC2
InChIInChI=1S/C23H29N3O/c1-23(2,3)18-12-16-8-11-26(22(27)17-6-4-9-24-14-17)15-20(16)19(13-18)21-7-5-10-25-21/h4,6,9,12-14,21,25H,5,7-8,10-11,15H2,1-3H3/t21-/m0/s1
InChIKeyDRUHMKRRVZNLQI-NRFANRHFSA-N
MW363.51 g/mol
LogP4.00
Rot. Bonds2

About [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone

[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (PubChem CID 171606675) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
PubChem CID171606675
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
SMILESCC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)c1cccnc1)CC2
InChIInChI=1S/C23H29N3O/c1-23(2,3)18-12-16-8-11-26(22(27)17-6-4-9-24-14-17)15-20(16)19(13-18)21-7-5-10-25-21/h4,6,9,12-14,21,25H,5,7-8,10-11,15H2,1-3H3/t21-/m0/s1
InChIKeyDRUHMKRRVZNLQI-NRFANRHFSA-N
XLogP4.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 171606604
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
CID 171606635
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 171606414
[6-tert-butyl-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 171606542
[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone
CID 175915838
N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170011286
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 164912831
7-(pyridine-3-carbonyl)-2,5,6,8-tetrahydro-2,7-naphthyridin-3-one
CID 156865063
(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011427
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 170022496

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone (CID 171606675) is [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is CC(C)(C)c1cc2c(c([C@@H]3CCCN3)c1)CN(C(=O)c1cccnc1)CC2.
What is the InChIKey of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
The InChIKey is DRUHMKRRVZNLQI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O/c1-23(2,3)18-12-16-8-11-26(22(27)17-6-4-9-24-14-17)15-20(16)19(13-18)21-7-5-10-25-21/h4,6,9,12-14,21,25H,5,7-8,10-11,15H2,1-3H3/t21-/m0/s1.
What are the key properties of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone?
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone has a molecular weight of 363.51 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 171606675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).