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

C20H29N3O2 — CID 170011679

IUPAC[(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCO[C@H]1CCN(C(=O)N2CCc3cc(C)cc([C@@H]4CCCN4)c3C2)C1
InChIInChI=1S/C20H29N3O2/c1-14-10-15-5-8-23(20(24)22-9-6-16(12-22)25-2)13-18(15)17(11-14)19-4-3-7-21-19/h10-11,16,19,21H,3-9,12-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyWKJPLRIQPYVVGQ-LPHOPBHVSA-N
MW343.47 g/mol
LogP2.62
Rot. Bonds2

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

[(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170011679) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170011679
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCO[C@H]1CCN(C(=O)N2CCc3cc(C)cc([C@@H]4CCCN4)c3C2)C1
InChIInChI=1S/C20H29N3O2/c1-14-10-15-5-8-23(20(24)22-9-6-16(12-22)25-2)13-18(15)17(11-14)19-4-3-7-21-19/h10-11,16,19,21H,3-9,12-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyWKJPLRIQPYVVGQ-LPHOPBHVSA-N
XLogP2.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 170011679) is [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CO[C@H]1CCN(C(=O)N2CCc3cc(C)cc([C@@H]4CCCN4)c3C2)C1.
What is the InChIKey of [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WKJPLRIQPYVVGQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-10-15-5-8-23(20(24)22-9-6-16(12-22)25-2)13-18(15)17(11-14)19-4-3-7-21-19/h10-11,16,19,21H,3-9,12-13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 343.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methoxypyrrolidin-1-yl]-[6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170011679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).