(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C19H28N2O4 — CID 71005064

IUPAC(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)C1
InChIInChI=1S/C19H28N2O4/c1-13-7-4-2-3-5-8-14-12-19(14,18(24)25)20-17(23)15-9-6-10-21(15)16(22)11-13/h5,8,13-15H,2-4,6-7,9-12H2,1H3,(H,20,23)(H,24,25)/b8-5-/t13-,14-,15+,19-/m1/s1
InChIKeySFYCBUBMVQUWRK-DPUSUQBQSA-N
MW348.44 g/mol
LogP2.09
Rot. Bonds1

About (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 71005064) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID71005064
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)C1
InChIInChI=1S/C19H28N2O4/c1-13-7-4-2-3-5-8-14-12-19(14,18(24)25)20-17(23)15-9-6-10-21(15)16(22)11-13/h5,8,13-15H,2-4,6-7,9-12H2,1H3,(H,20,23)(H,24,25)/b8-5-/t13-,14-,15+,19-/m1/s1
InChIKeySFYCBUBMVQUWRK-DPUSUQBQSA-N
XLogP2.09
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z)-N-methylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163919151
(1S,4R,6S,7Z,11R,13R)-N-(3-cyclopropyldioxiran-3-yl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122626450
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
(1S,4R,7Z,14S)-14-[[1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70315260
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
methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[(S)-tert-butylsulfinyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(S)-2-methylpropane-2-sulfinamide;(1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 159236439
(1S,4R,6S,7Z,14R)-N-methyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 118258815
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 143401201
(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 (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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 71005064) is (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)C1.
What is the InChIKey of (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is SFYCBUBMVQUWRK-DPUSUQBQSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13-7-4-2-3-5-8-14-12-19(14,18(24)25)20-17(23)15-9-6-10-21(15)16(22)11-13/h5,8,13-15H,2-4,6-7,9-12H2,1H3,(H,20,23)(H,24,25)/b8-5-/t13-,14-,15+,19-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,13R)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 71005064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).