N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide

C28H29N5O4 — CID 87052610

IUPACN-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide
SMILESCCN(C(=O)CCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1)c1ccccc1
InChIInChI=1S/C28H29N5O4/c1-3-32(20-7-5-4-6-8-20)27(35)14-13-26(34)31-16-15-23-22(18-31)28(36)33-25(29-23)17-24(30-33)19-9-11-21(37-2)12-10-19/h4-12,17,30H,3,13-16,18H2,1-2H3
InChIKeyJQYKQOGOKMNDMN-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.42
Rot. Bonds7

About N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide

N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide (PubChem CID 87052610) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide
PubChem CID87052610
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC NameN-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide
SMILESCCN(C(=O)CCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1)c1ccccc1
InChIInChI=1S/C28H29N5O4/c1-3-32(20-7-5-4-6-8-20)27(35)14-13-26(34)31-16-15-23-22(18-31)28(36)33-25(29-23)17-24(30-33)19-9-11-21(37-2)12-10-19/h4-12,17,30H,3,13-16,18H2,1-2H3
InChIKeyJQYKQOGOKMNDMN-UHFFFAOYSA-N
XLogP3.42
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide?
The IUPAC name of N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide (CID 87052610) is N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide is CCN(C(=O)CCC(=O)N1CCc2nc3cc(-c4ccc(OC)cc4)[nH]n3c(=O)c2C1)c1ccccc1.
What is the InChIKey of N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide?
The InChIKey is JQYKQOGOKMNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-3-32(20-7-5-4-6-8-20)27(35)14-13-26(34)31-16-15-23-22(18-31)28(36)33-25(29-23)17-24(30-33)19-9-11-21(37-2)12-10-19/h4-12,17,30H,3,13-16,18H2,1-2H3.
What are the key properties of N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide?
N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide has a molecular weight of 499.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 87052610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).