ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate

C24H25N3O4 — CID 3044287

IUPACethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1
InChIInChI=1S/C24H25N3O4/c1-2-31-22(28)16-25-24(30)27-13-11-26(12-14-27)21-15-17-7-3-4-8-18(17)23(29)20-10-6-5-9-19(20)21/h3-10,15H,2,11-14,16H2,1H3,(H,25,30)
InChIKeyKMLQRYVFVJOFDI-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.75
Rot. Bonds4

About ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate (PubChem CID 3044287) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate
PubChem CID3044287
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1
InChIInChI=1S/C24H25N3O4/c1-2-31-22(28)16-25-24(30)27-13-11-26(12-14-27)21-15-17-7-3-4-8-18(17)23(29)20-10-6-5-9-19(20)21/h3-10,15H,2,11-14,16H2,1H3,(H,25,30)
InChIKeyKMLQRYVFVJOFDI-UHFFFAOYSA-N
XLogP2.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-N-phenylpiperazine-1-carboxamide
CID 3044286
prop-2-enyl 4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carboxylate
CID 3044279
N,N-dimethyl-4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carboxamide
CID 3044285
ethyl 2-[[4-[8-(2-fluorophenyl)quinolin-2-yl]piperazine-1-carbonyl]amino]acetate
CID 24733632
N-methyl-2-[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]acetamide
CID 3044290
ethyl 2-[[4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carbonyl]amino]acetate
CID 46358834
9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 3044295
ethyl 2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetate
CID 43445563
ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
CID 50825572
N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211138
2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61206204
ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
CID 50825544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate (CID 3044287) is ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1.
What is the InChIKey of ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate?
The InChIKey is KMLQRYVFVJOFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-31-22(28)16-25-24(30)27-13-11-26(12-14-27)21-15-17-7-3-4-8-18(17)23(29)20-10-6-5-9-19(20)21/h3-10,15H,2,11-14,16H2,1H3,(H,25,30).
What are the key properties of ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate has a molecular weight of 419.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 3044287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).