4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one

C25H24N4O2 — CID 89015162

IUPAC4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
SMILESC=C(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C25H24N4O2/c1-15(30)2-3-16-4-6-17(7-5-16)21-12-20-18(13-26-21)8-9-19-22(20)28-29-14-25(10-11-25)27-24(31)23(19)29/h4-7,12-13,30H,1-3,8-11,14H2,(H,27,31)
InChIKeyVVOXBHBLBFKBSK-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.99
Rot. Bonds4

About 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one

4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one (PubChem CID 89015162) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
PubChem CID89015162
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
SMILESC=C(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C25H24N4O2/c1-15(30)2-3-16-4-6-17(7-5-16)21-12-20-18(13-26-21)8-9-19-22(20)28-29-14-25(10-11-25)27-24(31)23(19)29/h4-7,12-13,30H,1-3,8-11,14H2,(H,27,31)
InChIKeyVVOXBHBLBFKBSK-UHFFFAOYSA-N
XLogP3.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
The IUPAC name of 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one (CID 89015162) is 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one.
What is the SMILES notation for 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
The canonical SMILES for 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one is C=C(O)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.
What is the InChIKey of 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
The InChIKey is VVOXBHBLBFKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-15(30)2-3-16-4-6-17(7-5-16)21-12-20-18(13-26-21)8-9-19-22(20)28-29-14-25(10-11-25)27-24(31)23(19)29/h4-7,12-13,30H,1-3,8-11,14H2,(H,27,31).
What are the key properties of 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one has a molecular weight of 412.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxybut-3-enyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one is sourced from PubChem (CID 89015162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).