ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate

C17H27N3O5 — CID 71028389

IUPACethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CO)C(=O)N2
InChIInChI=1S/C17H27N3O5/c1-3-25-15(23)17-10-12(17)8-6-4-5-7-9-20(2)16(24)18-13(11-21)14(22)19-17/h6,8,12-13,21H,3-5,7,9-11H2,1-2H3,(H,18,24)(H,19,22)/b8-6-/t12-,13+,17-/m1/s1
InChIKeyDOHLYSXHLMNHNR-QBFGTYNNSA-N
MW353.42 g/mol
LogP0.17
Rot. Bonds3

About ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate

ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate (PubChem CID 71028389) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
PubChem CID71028389
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CO)C(=O)N2
InChIInChI=1S/C17H27N3O5/c1-3-25-15(23)17-10-12(17)8-6-4-5-7-9-20(2)16(24)18-13(11-21)14(22)19-17/h6,8,12-13,21H,3-5,7,9-11H2,1-2H3,(H,18,24)(H,19,22)/b8-6-/t12-,13+,17-/m1/s1
InChIKeyDOHLYSXHLMNHNR-QBFGTYNNSA-N
XLogP0.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate with MolForge

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Related Compounds

(1R,4S,12Z,14S)-4-(2-hydroxyethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
CID 68954718
ethyl (4R,6S,15S,17S)-17-hydroxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91278592
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
ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
CID 71028410
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
2-[(1R,4S,12Z,14S)-7-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-en-4-yl]ethyl acetate
CID 71028411
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
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,4R,6S,7Z,18R)-15,18-dihydroxy-2-oxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 146788595
ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 59838982
ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 66870909
ethyl (1S,4R,6S,7Z,18R)-18-hydroxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70318107

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The IUPAC name of ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate (CID 71028389) is ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CO)C(=O)N2.
What is the InChIKey of ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
The InChIKey is DOHLYSXHLMNHNR-QBFGTYNNSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-3-25-15(23)17-10-12(17)8-6-4-5-7-9-20(2)16(24)18-13(11-21)14(22)19-17/h6,8,12-13,21H,3-5,7,9-11H2,1-2H3,(H,18,24)(H,19,22)/b8-6-/t12-,13+,17-/m1/s1.
What are the key properties of ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate?
ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate is sourced from PubChem (CID 71028389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).