4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one

C27H28N4O3 — CID 59558477

IUPAC4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
SMILESO=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3
InChIInChI=1S/C27H28N4O3/c32-26-24-19-4-2-16-14-28-21(17-3-5-23(29-15-17)34-18-6-10-33-11-7-18)12-20(16)25(19)30-22(24)13-27(31-26)8-1-9-27/h3,5,12,14-15,18,30H,1-2,4,6-11,13H2,(H,31,32)
InChIKeyNDZPWZQBYGOAOD-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.00
Rot. Bonds3

About 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one

4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one (PubChem CID 59558477) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one.

Molecular Properties

Compound Name4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
PubChem CID59558477
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
SMILESO=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3
InChIInChI=1S/C27H28N4O3/c32-26-24-19-4-2-16-14-28-21(17-3-5-23(29-15-17)34-18-6-10-33-11-7-18)12-20(16)25(19)30-22(24)13-27(31-26)8-1-9-27/h3,5,12,14-15,18,30H,1-2,4,6-11,13H2,(H,31,32)
InChIKeyNDZPWZQBYGOAOD-UHFFFAOYSA-N
XLogP4.00
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?
The IUPAC name of 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one (CID 59558477) is 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one.
What is the SMILES notation for 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?
The canonical SMILES for 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one is O=C1NC2(CCC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3.
What is the InChIKey of 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?
The InChIKey is NDZPWZQBYGOAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c32-26-24-19-4-2-16-14-28-21(17-3-5-23(29-15-17)34-18-6-10-33-11-7-18)12-20(16)25(19)30-22(24)13-27(31-26)8-1-9-27/h3,5,12,14-15,18,30H,1-2,4,6-11,13H2,(H,31,32).
What are the key properties of 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one?
4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one has a molecular weight of 456.55 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one is sourced from PubChem (CID 59558477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).