[6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone

C28H32N6O4 — CID 155158000

IUPAC[6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone
SMILESCOc1cc2c(cc1C1OC1Nc1cccc(-c3nnc4n3[C@@H](C)CC4)n1)CN(C(=O)[C@@H]1CCOC1)CC2
InChIInChI=1S/C28H32N6O4/c1-16-6-7-24-31-32-26(34(16)24)21-4-3-5-23(29-21)30-27-25(38-27)20-12-19-14-33(28(35)18-9-11-37-15-18)10-8-17(19)13-22(20)36-2/h3-5,12-13,16,18,25,27H,6-11,14-15H2,1-2H3,(H,29,30)/t16-,18+,25?,27?/m0/s1
InChIKeyTTXZIUIRDYMRTL-UNMBWRBVSA-N
MW516.60 g/mol
LogP3.29
Rot. Bonds6

About [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone

[6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 155158000) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID155158000
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name[6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone
SMILESCOc1cc2c(cc1C1OC1Nc1cccc(-c3nnc4n3[C@@H](C)CC4)n1)CN(C(=O)[C@@H]1CCOC1)CC2
InChIInChI=1S/C28H32N6O4/c1-16-6-7-24-31-32-26(34(16)24)21-4-3-5-23(29-21)30-27-25(38-27)20-12-19-14-33(28(35)18-9-11-37-15-18)10-8-17(19)13-22(20)36-2/h3-5,12-13,16,18,25,27H,6-11,14-15H2,1-2H3,(H,29,30)/t16-,18+,25?,27?/m0/s1
InChIKeyTTXZIUIRDYMRTL-UNMBWRBVSA-N
XLogP3.29
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone (CID 155158000) is [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone is COc1cc2c(cc1C1OC1Nc1cccc(-c3nnc4n3[C@@H](C)CC4)n1)CN(C(=O)[C@@H]1CCOC1)CC2.
What is the InChIKey of [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is TTXZIUIRDYMRTL-UNMBWRBVSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-16-6-7-24-31-32-26(34(16)24)21-4-3-5-23(29-21)30-27-25(38-27)20-12-19-14-33(28(35)18-9-11-37-15-18)10-8-17(19)13-22(20)36-2/h3-5,12-13,16,18,25,27H,6-11,14-15H2,1-2H3,(H,29,30)/t16-,18+,25?,27?/m0/s1.
What are the key properties of [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone?
[6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 516.60 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-7-[3-[[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]amino]oxiran-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 155158000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).