1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol

C26H36N6O3 — CID 135362772

IUPAC1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol
SMILESCOc1ncc(-n2nc(-c3cnn(C[C@H]4CCN(CC(C)(C)O)C4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C26H36N6O3/c1-18-11-21(13-27-25(18)34-4)32-23-7-10-35-9-6-22(23)24(29-32)20-12-28-31(16-20)15-19-5-8-30(14-19)17-26(2,3)33/h11-13,16,19,33H,5-10,14-15,17H2,1-4H3/t19-/m0/s1
InChIKeyQJERCNNABKHZPZ-IBGZPJMESA-N
MW480.61 g/mol
LogP2.66
Rot. Bonds7

About 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol

1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol (PubChem CID 135362772) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol
PubChem CID135362772
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol
SMILESCOc1ncc(-n2nc(-c3cnn(C[C@H]4CCN(CC(C)(C)O)C4)c3)c3c2CCOCC3)cc1C
InChIInChI=1S/C26H36N6O3/c1-18-11-21(13-27-25(18)34-4)32-23-7-10-35-9-6-22(23)24(29-32)20-12-28-31(16-20)15-19-5-8-30(14-19)17-26(2,3)33/h11-13,16,19,33H,5-10,14-15,17H2,1-4H3/t19-/m0/s1
InChIKeyQJERCNNABKHZPZ-IBGZPJMESA-N
XLogP2.66
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol (CID 135362772) is 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol is COc1ncc(-n2nc(-c3cnn(C[C@H]4CCN(CC(C)(C)O)C4)c3)c3c2CCOCC3)cc1C.
What is the InChIKey of 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is QJERCNNABKHZPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H36N6O3/c1-18-11-21(13-27-25(18)34-4)32-23-7-10-35-9-6-22(23)24(29-32)20-12-28-31(16-20)15-19-5-8-30(14-19)17-26(2,3)33/h11-13,16,19,33H,5-10,14-15,17H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol?
1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 480.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyrazol-1-yl]methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135362772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).