ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C21H33N3O4 — CID 145096157

IUPACethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C21H33N3O4/c1-3-28-20(27)21-14-15(21)10-7-5-4-6-8-11-16(22-2)19(26)24-13-9-12-17(24)18(25)23-21/h7,10,15-17,22H,3-6,8-9,11-14H2,1-2H3,(H,23,25)/b10-7-/t15-,16+,17+,21-/m1/s1
InChIKeyMINBCZRAZJVDSS-ZDYKRAQBSA-N
MW391.51 g/mol
LogP1.52
Rot. Bonds3

About ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 145096157) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID145096157
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC)C(=O)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C21H33N3O4/c1-3-28-20(27)21-14-15(21)10-7-5-4-6-8-11-16(22-2)19(26)24-13-9-12-17(24)18(25)23-21/h7,10,15-17,22H,3-6,8-9,11-14H2,1-2H3,(H,23,25)/b10-7-/t15-,16+,17+,21-/m1/s1
InChIKeyMINBCZRAZJVDSS-ZDYKRAQBSA-N
XLogP1.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl (1S,4S,6R,7Z,14R)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 118012095
methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
ethyl (4R,7Z,14S)-14-amino-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylate
CID 59844510
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
tert-butyl formate;8-chloro-6H-[1]benzofuro[3,2-c]isoquinolin-5-one;ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096156
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331
ethyl (1S,4R,6S,7Z,14S)-14-amino-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70317955
ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(5-methyltetrazol-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 159075430
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 145096157) is ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC)C(=O)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is MINBCZRAZJVDSS-ZDYKRAQBSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-3-28-20(27)21-14-15(21)10-7-5-4-6-8-11-16(22-2)19(26)24-13-9-12-17(24)18(25)23-21/h7,10,15-17,22H,3-6,8-9,11-14H2,1-2H3,(H,23,25)/b10-7-/t15-,16+,17+,21-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 145096157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).