(2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

C30H29N3O5 — CID 163566867

IUPAC(2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
SMILESCC(C)(C)c1cc(-n2n3c4ccc(C(=O)Oc5ccc6oc(=O)ccc6c5)cc4n23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H29N3O5/c1-29(2,3)19-15-21(30(4,5)6)27(35)24(16-19)33-31-22-10-7-18(14-23(22)32(31)33)28(36)37-20-9-11-25-17(13-20)8-12-26(34)38-25/h7-16,35H,1-6H3
InChIKeyFVYKENXPMAMJGC-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.05
Rot. Bonds3

About (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

(2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (PubChem CID 163566867) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
PubChem CID163566867
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name(2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
SMILESCC(C)(C)c1cc(-n2n3c4ccc(C(=O)Oc5ccc6oc(=O)ccc6c5)cc4n23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H29N3O5/c1-29(2,3)19-15-21(30(4,5)6)27(35)24(16-19)33-31-22-10-7-18(14-23(22)32(31)33)28(36)37-20-9-11-25-17(13-20)8-12-26(34)38-25/h7-16,35H,1-6H3
InChIKeyFVYKENXPMAMJGC-UHFFFAOYSA-N
XLogP6.05
TPSA90.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
The IUPAC name of (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (CID 163566867) is (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.
What is the SMILES notation for (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
The canonical SMILES for (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is CC(C)(C)c1cc(-n2n3c4ccc(C(=O)Oc5ccc6oc(=O)ccc6c5)cc4n23)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
The InChIKey is FVYKENXPMAMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-29(2,3)19-15-21(30(4,5)6)27(35)24(16-19)33-31-22-10-7-18(14-23(22)32(31)33)28(36)37-20-9-11-25-17(13-20)8-12-26(34)38-25/h7-16,35H,1-6H3.
What are the key properties of (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
(2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-6-yl) 8-(3,5-ditert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is sourced from PubChem (CID 163566867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).