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

C23H35N3O2 — CID 171606604

IUPAC[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)CCO1
InChIInChI=1S/C23H35N3O2/c1-16-14-26(10-11-28-16)22(27)25-9-7-17-12-18(23(2,3)4)13-19(20(17)15-25)21-6-5-8-24-21/h12-13,16,21,24H,5-11,14-15H2,1-4H3/t16-,21+/m1/s1
InChIKeyRFXGDGVMKOYRNA-IERDGZPVSA-N
MW385.55 g/mol
LogP3.61
Rot. Bonds1

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

[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone (PubChem CID 171606604) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
PubChem CID171606604
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)CCO1
InChIInChI=1S/C23H35N3O2/c1-16-14-26(10-11-28-16)22(27)25-9-7-17-12-18(23(2,3)4)13-19(20(17)15-25)21-6-5-8-24-21/h12-13,16,21,24H,5-11,14-15H2,1-4H3/t16-,21+/m1/s1
InChIKeyRFXGDGVMKOYRNA-IERDGZPVSA-N
XLogP3.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 171606414
[(2R)-2-methylmorpholin-4-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 164912880
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]-pyridin-3-ylmethanone
CID 171606675
[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
CID 175819895
[(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-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
CID 171606770
(2S)-2-[6-chloro-2-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160562
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-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
N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170011286

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone (CID 171606604) is [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)CCO1.
What is the InChIKey of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The InChIKey is RFXGDGVMKOYRNA-IERDGZPVSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-16-14-26(10-11-28-16)22(27)25-9-7-17-12-18(23(2,3)4)13-19(20(17)15-25)21-6-5-8-24-21/h12-13,16,21,24H,5-11,14-15H2,1-4H3/t16-,21+/m1/s1.
What are the key properties of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone?
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone has a molecular weight of 385.55 g/mol, XLogP of 3.61, 1 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]-[(2R)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 171606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).