ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate

C29H29F3N4O6 — CID 140512906

IUPACethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(OCCN2CC3(C)O[C@](C)(C2)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C23)cc1
InChIInChI=1S/C29H29F3N4O6/c1-4-40-26(39)34-18-6-9-20(10-7-18)41-12-11-35-15-27(2)22-23(28(3,16-35)42-27)25(38)36(24(22)37)19-8-5-17(14-33)21(13-19)29(30,31)32/h5-10,13,22-23H,4,11-12,15-16H2,1-3H3,(H,34,39)/t22-,23?,27+,28?/m0/s1
InChIKeyHEBLYCKWCCMKPQ-HAXDVDQLSA-N
MW586.57 g/mol
LogP4.19
Rot. Bonds7

About ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate

ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate (PubChem CID 140512906) has the molecular formula C29H29F3N4O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
PubChem CID140512906
Molecular FormulaC29H29F3N4O6
Molecular Weight586.57 g/mol
Exact Mass586.20
IUPAC Nameethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(OCCN2CC3(C)O[C@](C)(C2)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C23)cc1
InChIInChI=1S/C29H29F3N4O6/c1-4-40-26(39)34-18-6-9-20(10-7-18)41-12-11-35-15-27(2)22-23(28(3,16-35)42-27)25(38)36(24(22)37)19-8-5-17(14-33)21(13-19)29(30,31)32/h5-10,13,22-23H,4,11-12,15-16H2,1-3H3,(H,34,39)/t22-,23?,27+,28?/m0/s1
InChIKeyHEBLYCKWCCMKPQ-HAXDVDQLSA-N
XLogP4.19
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate with MolForge

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Related Compounds

ethyl N-[4-[2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate
CID 70995932
4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 89366812
4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71201280
N-[4-[2-[(3aR,4R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 69382009
ethyl N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 10310509
4-[2-[(1R,2S,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 70995907
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-(4-fluorophenyl)carbamate
CID 68542634
benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 140512886
benzyl 6-[(1R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 70997404
methyl 4-[2-[(3aR,4R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 68906156
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 163442842

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate (CID 140512906) is ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate is CCOC(=O)Nc1ccc(OCCN2CC3(C)O[C@](C)(C2)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C23)cc1.
What is the InChIKey of ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate?
The InChIKey is HEBLYCKWCCMKPQ-HAXDVDQLSA-N. The full InChI is InChI=1S/C29H29F3N4O6/c1-4-40-26(39)34-18-6-9-20(10-7-18)41-12-11-35-15-27(2)22-23(28(3,16-35)42-27)25(38)36(24(22)37)19-8-5-17(14-33)21(13-19)29(30,31)32/h5-10,13,22-23H,4,11-12,15-16H2,1-3H3,(H,34,39)/t22-,23?,27+,28?/m0/s1.
What are the key properties of ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate?
ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate has a molecular weight of 586.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[(6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethoxy]phenyl]carbamate is sourced from PubChem (CID 140512906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).