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

C28H29N5O3 — CID 92892333

IUPACethyl 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
SMILESCCOC(=O)CCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-3-36-25(34)16-17-29-28(35)32-19-23-20(2)30-33(22-13-8-5-9-14-22)27(23)31-18-10-15-24(31)26(32)21-11-6-4-7-12-21/h4-15,18,26H,3,16-17,19H2,1-2H3,(H,29,35)/t26-/m0/s1
InChIKeyIPWKSVPLLQOHPG-SANMLTNESA-N
MW483.57 g/mol
LogP4.54
Rot. Bonds6

About 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

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 (PubChem CID 92892333) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID92892333
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Nameethyl 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
SMILESCCOC(=O)CCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-3-36-25(34)16-17-29-28(35)32-19-23-20(2)30-33(22-13-8-5-9-14-22)27(23)31-18-10-15-24(31)26(32)21-11-6-4-7-12-21/h4-15,18,26H,3,16-17,19H2,1-2H3,(H,29,35)/t26-/m0/s1
InChIKeyIPWKSVPLLQOHPG-SANMLTNESA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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
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
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
ethyl 2-[4-[(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]phenyl]acetate
CID 46348180
9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797999
(9R)-9-(4-ethylphenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874464
ethyl 2-[[(9R)-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]benzoate
CID 98330507
(9S)-N-benzyl-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874267
(9S)-9-(4-methoxyphenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IPWKSVPLLQOHPG-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-36-25(34)16-17-29-28(35)32-19-23-20(2)30-33(22-13-8-5-9-14-22)27(23)31-18-10-15-24(31)26(32)21-11-6-4-7-12-21/h4-15,18,26H,3,16-17,19H2,1-2H3,(H,29,35)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92892333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).