ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C33H37F3N4O6 — CID 25002329

IUPACethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)C[C@H]1C(=O)N2
InChIInChI=1S/C33H37F3N4O6/c1-3-45-30(43)32-19-21(32)10-6-4-5-9-15-40(2)29(42)25-18-22(17-24(25)28(41)39-32)46-31(44)38-27-16-20(33(34,35)36)12-13-23(27)26-11-7-8-14-37-26/h6-8,10-14,16,21-22,24-25H,3-5,9,15,17-19H2,1-2H3,(H,38,44)(H,39,41)/b10-6-/t21-,22-,24-,25-,32-/m1/s1
InChIKeyCWZMVDXPHQUZKE-RXGYQGFRSA-N
MW642.68 g/mol
LogP5.35
Rot. Bonds5

About ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 25002329) has the molecular formula C33H37F3N4O6 and a molecular weight of 642.68 g/mol. Its IUPAC name is ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
PubChem CID25002329
Molecular FormulaC33H37F3N4O6
Molecular Weight642.68 g/mol
Exact Mass642.27
IUPAC Nameethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)C[C@H]1C(=O)N2
InChIInChI=1S/C33H37F3N4O6/c1-3-45-30(43)32-19-21(32)10-6-4-5-9-15-40(2)29(42)25-18-22(17-24(25)28(41)39-32)46-31(44)38-27-16-20(33(34,35)36)12-13-23(27)26-11-7-8-14-37-26/h6-8,10-14,16,21-22,24-25H,3-5,9,15,17-19H2,1-2H3,(H,38,44)(H,39,41)/b10-6-/t21-,22-,24-,25-,32-/m1/s1
InChIKeyCWZMVDXPHQUZKE-RXGYQGFRSA-N
XLogP5.35
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate with MolForge

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Related Compounds

[(1R,4R,6S,7Z,15R,17R)-4-(dimethoxyphosphorylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate
CID 143732010
[(7Z)-1-carbamoyl-4-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamate
CID 140535592
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate
CID 90854118
[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 15987438
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 73215471
[(1S,4R,6R,7Z,15S,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 24997168
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
CID 73215436
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 70921483
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 91239437
ethyl (7Z)-17-[7-methoxy-8-methyl-2-(6-methyl-2-pyridinyl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 66871584
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate
CID 70921464
ethyl (1R,4R,6S,15R,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91410195

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 25002329) is ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccn3)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The InChIKey is CWZMVDXPHQUZKE-RXGYQGFRSA-N. The full InChI is InChI=1S/C33H37F3N4O6/c1-3-45-30(43)32-19-21(32)10-6-4-5-9-15-40(2)29(42)25-18-22(17-24(25)28(41)39-32)46-31(44)38-27-16-20(33(34,35)36)12-13-23(27)26-11-7-8-14-37-26/h6-8,10-14,16,21-22,24-25H,3-5,9,15,17-19H2,1-2H3,(H,38,44)(H,39,41)/b10-6-/t21-,22-,24-,25-,32-/m1/s1.
What are the key properties of ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,6S,7Z,15R,17R)-13-methyl-2,14-dioxo-17-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 25002329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).