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

C23H35N3O2 — CID 171606414

IUPAC[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)C1
InChIInChI=1S/C23H35N3O2/c1-23(2,3)17-12-16-7-10-26(22(27)25-11-8-18(14-25)28-4)15-20(16)19(13-17)21-6-5-9-24-21/h12-13,18,21,24H,5-11,14-15H2,1-4H3/t18-,21+/m1/s1
InChIKeyFMDJUKZBMJNJBB-NQIIRXRSSA-N
MW385.55 g/mol
LogP3.61
Rot. Bonds2

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

[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 171606414) 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]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
PubChem CID171606414
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]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)C1
InChIInChI=1S/C23H35N3O2/c1-23(2,3)17-12-16-7-10-26(22(27)25-11-8-18(14-25)28-4)15-20(16)19(13-17)21-6-5-9-24-21/h12-13,18,21,24H,5-11,14-15H2,1-4H3/t18-,21+/m1/s1
InChIKeyFMDJUKZBMJNJBB-NQIIRXRSSA-N
XLogP3.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (CID 171606414) is [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1CCN(C(=O)N2CCc3cc(C(C)(C)C)cc([C@@H]4CCCN4)c3C2)C1.
What is the InChIKey of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is FMDJUKZBMJNJBB-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-23(2,3)17-12-16-7-10-26(22(27)25-11-8-18(14-25)28-4)15-20(16)19(13-17)21-6-5-9-24-21/h12-13,18,21,24H,5-11,14-15H2,1-4H3/t18-,21+/m1/s1.
What are the key properties of [6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 385.55 g/mol, XLogP of 3.61, 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]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 171606414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).