14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate

C25H20N4O3 — CID 122500458

IUPAC14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2c(c1)OCCc1cccc3nc4cccc(c4nc13)/N=N\2
InChIInChI=1S/C25H20N4O3/c1-15(2)25(30)32-14-16-9-10-18-22(13-16)31-12-11-17-5-3-6-19-23(17)27-24-20(26-19)7-4-8-21(24)29-28-18/h3-10,13H,1,11-12,14H2,2H3/b29-28-
InChIKeyUHWCRNKXDXMWGW-ZIADKAODSA-N
MW424.46 g/mol
LogP5.75
Rot. Bonds3

About 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate

14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate (PubChem CID 122500458) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate
PubChem CID122500458
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc2c(c1)OCCc1cccc3nc4cccc(c4nc13)/N=N\2
InChIInChI=1S/C25H20N4O3/c1-15(2)25(30)32-14-16-9-10-18-22(13-16)31-12-11-17-5-3-6-19-23(17)27-24-20(26-19)7-4-8-21(24)29-28-18/h3-10,13H,1,11-12,14H2,2H3/b29-28-
InChIKeyUHWCRNKXDXMWGW-ZIADKAODSA-N
XLogP5.75
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate (CID 122500458) is 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc2c(c1)OCCc1cccc3nc4cccc(c4nc13)/N=N\2.
What is the InChIKey of 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate?
The InChIKey is UHWCRNKXDXMWGW-ZIADKAODSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-15(2)25(30)32-14-16-9-10-18-22(13-16)31-12-11-17-5-3-6-19-23(17)27-24-20(26-19)7-4-8-21(24)29-28-18/h3-10,13H,1,11-12,14H2,2H3/b29-28-.
What are the key properties of 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate?
14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate has a molecular weight of 424.46 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxa-6,7,23,25-tetrazapentacyclo[19.3.1.05,24.08,13.017,22]pentacosa-1(25),2,4,6,8(13),9,11,17(22),18,20,23-undecaen-11-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122500458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).