ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate

C28H29N5O3 — CID 92874159

IUPACethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-3-23-22-19-32(28(35)29-18-25(34)36-4-2)26(20-12-7-5-8-13-20)24-16-11-17-31(24)27(22)33(30-23)21-14-9-6-10-15-21/h5-17,26H,3-4,18-19H2,1-2H3,(H,29,35)/t26-/m0/s1
InChIKeyXJJOUNPKTSIMLZ-SANMLTNESA-N
MW483.57 g/mol
LogP4.40
Rot. Bonds6

About ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate

ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate (PubChem CID 92874159) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
PubChem CID92874159
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Nameethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-3-23-22-19-32(28(35)29-18-25(34)36-4-2)26(20-12-7-5-8-13-20)24-16-11-17-31(24)27(22)33(30-23)21-14-9-6-10-15-21/h5-17,26H,3-4,18-19H2,1-2H3,(H,29,35)/t26-/m0/s1
InChIKeyXJJOUNPKTSIMLZ-SANMLTNESA-N
XLogP4.40
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 46348438
(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892352
ethyl 2-[[(9R)-5-methyl-9-(4-methylsulfanylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92874014
ethyl 3-[[(9R)-5-ethyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]propanoate
CID 92892528
(9S)-5-ethyl-N-[(4-methylphenyl)methyl]-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874161
(9S)-5-ethyl-9-(4-methylphenyl)-3-phenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892371
ethyl 3-[[(9S)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]propanoate
CID 92892333
ethyl 2-[[(9S)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92892459
ethyl 2-[[(9R)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92892460
(9S)-N-(3,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874121
(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874173
N-(2,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate (CID 92874159) is ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
The InChIKey is XJJOUNPKTSIMLZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-23-22-19-32(28(35)29-18-25(34)36-4-2)26(20-12-7-5-8-13-20)24-16-11-17-31(24)27(22)33(30-23)21-14-9-6-10-15-21/h5-17,26H,3-4,18-19H2,1-2H3,(H,29,35)/t26-/m0/s1.
What are the key properties of ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate?
ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate has a molecular weight of 483.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate is sourced from PubChem (CID 92874159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).