[(3R)-3-methoxypyrrolidin-1-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

C27H33N5O2 — CID 164912926

IUPAC[(3R)-3-methoxypyrrolidin-1-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
SMILESCO[C@@H]1CCN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4)c3C2)C1
InChIInChI=1S/C27H33N5O2/c1-17-13-29-26-22(17)12-20(14-30-26)19-10-18-5-8-32(27(33)31-9-6-21(15-31)34-2)16-24(18)23(11-19)25-4-3-7-28-25/h10-14,21,25,28H,3-9,15-16H2,1-2H3,(H,29,30)/t21-,25+/m1/s1
InChIKeyYKOVDLLJDCTJFT-BWKNWUBXSA-N
MW459.59 g/mol
LogP4.16
Rot. Bonds3

About [(3R)-3-methoxypyrrolidin-1-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

[(3R)-3-methoxypyrrolidin-1-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 (PubChem CID 164912926) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(3R)-3-methoxypyrrolidin-1-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.

Molecular Properties

Compound Name[(3R)-3-methoxypyrrolidin-1-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
PubChem CID164912926
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[(3R)-3-methoxypyrrolidin-1-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
SMILESCO[C@@H]1CCN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4)c3C2)C1
InChIInChI=1S/C27H33N5O2/c1-17-13-29-26-22(17)12-20(14-30-26)19-10-18-5-8-32(27(33)31-9-6-21(15-31)34-2)16-24(18)23(11-19)25-4-3-7-28-25/h10-14,21,25,28H,3-9,15-16H2,1-2H3,(H,29,30)/t21-,25+/m1/s1
InChIKeyYKOVDLLJDCTJFT-BWKNWUBXSA-N
XLogP4.16
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-methoxypyrrolidin-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methoxypyrrolidin-1-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?
The IUPAC name of [(3R)-3-methoxypyrrolidin-1-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 164912926) is [(3R)-3-methoxypyrrolidin-1-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.
What is the SMILES notation for [(3R)-3-methoxypyrrolidin-1-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?
The canonical SMILES for [(3R)-3-methoxypyrrolidin-1-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 is CO[C@@H]1CCN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4)c3C2)C1.
What is the InChIKey of [(3R)-3-methoxypyrrolidin-1-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?
The InChIKey is YKOVDLLJDCTJFT-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-17-13-29-26-22(17)12-20(14-30-26)19-10-18-5-8-32(27(33)31-9-6-21(15-31)34-2)16-24(18)23(11-19)25-4-3-7-28-25/h10-14,21,25,28H,3-9,15-16H2,1-2H3,(H,29,30)/t21-,25+/m1/s1.
What are the key properties of [(3R)-3-methoxypyrrolidin-1-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?
[(3R)-3-methoxypyrrolidin-1-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 has a molecular weight of 459.59 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methoxypyrrolidin-1-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 is sourced from PubChem (CID 164912926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).