2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol

C26H36N6O3 — CID 165378256

IUPAC2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol
SMILESCOc1ncc(-n2nc(C3=NC(CC4CCNC(C(C)(C)O)C4)N=C3)c3c2CCOCC3)cc1C
InChIInChI=1S/C26H36N6O3/c1-16-11-18(14-29-25(16)34-4)32-21-7-10-35-9-6-19(21)24(31-32)20-15-28-23(30-20)13-17-5-8-27-22(12-17)26(2,3)33/h11,14-15,17,22-23,27,33H,5-10,12-13H2,1-4H3
InChIKeyMWQHDYYDYLEMRU-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol

2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol (PubChem CID 165378256) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol
PubChem CID165378256
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol
SMILESCOc1ncc(-n2nc(C3=NC(CC4CCNC(C(C)(C)O)C4)N=C3)c3c2CCOCC3)cc1C
InChIInChI=1S/C26H36N6O3/c1-16-11-18(14-29-25(16)34-4)32-21-7-10-35-9-6-19(21)24(31-32)20-15-28-23(30-20)13-17-5-8-27-22(12-17)26(2,3)33/h11,14-15,17,22-23,27,33H,5-10,12-13H2,1-4H3
InChIKeyMWQHDYYDYLEMRU-UHFFFAOYSA-N
XLogP2.43
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol (CID 165378256) is 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol is COc1ncc(-n2nc(C3=NC(CC4CCNC(C(C)(C)O)C4)N=C3)c3c2CCOCC3)cc1C.
What is the InChIKey of 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol?
The InChIKey is MWQHDYYDYLEMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-16-11-18(14-29-25(16)34-4)32-21-7-10-35-9-6-19(21)24(31-32)20-15-28-23(30-20)13-17-5-8-27-22(12-17)26(2,3)33/h11,14-15,17,22-23,27,33H,5-10,12-13H2,1-4H3.
What are the key properties of 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol?
2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol has a molecular weight of 480.61 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-(6-methoxy-5-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-2H-imidazol-2-yl]methyl]piperidin-2-yl]propan-2-ol is sourced from PubChem (CID 165378256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).