(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

C24H35N3O5 — CID 122626450

IUPAC(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
SMILESC[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NC2(C3CC3)OO2)NC(=O)[C@@H]2CCCN2C(=O)C[C@H](C)C1
InChIInChI=1S/C24H35N3O5/c1-15-6-3-4-7-18-14-23(18,22(30)26-24(31-32-24)17-9-10-17)25-21(29)19-8-5-11-27(19)20(28)13-16(2)12-15/h4,7,15-19H,3,5-6,8-14H2,1-2H3,(H,25,29)(H,26,30)/b7-4-/t15-,16-,18-,19+,23-/m1/s1
InChIKeyDRNJGBPEYCKNBH-SKGZQXDRSA-N
MW445.56 g/mol
LogP2.40
Rot. Bonds3

About (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

(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 (PubChem CID 122626450) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122626450
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name(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
SMILESC[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NC2(C3CC3)OO2)NC(=O)[C@@H]2CCCN2C(=O)C[C@H](C)C1
InChIInChI=1S/C24H35N3O5/c1-15-6-3-4-7-18-14-23(18,22(30)26-24(31-32-24)17-9-10-17)25-21(29)19-8-5-11-27(19)20(28)13-16(2)12-15/h4,7,15-19H,3,5-6,8-14H2,1-2H3,(H,25,29)(H,26,30)/b7-4-/t15-,16-,18-,19+,23-/m1/s1
InChIKeyDRNJGBPEYCKNBH-SKGZQXDRSA-N
XLogP2.40
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
14-amino-N-cyclobutylsulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123528557
(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 173487242
(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)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
(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
(1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122626425
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
tert-butyl N-[(1S,4R,6S,14S)-4-(2-methylpropylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91488715
(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71005133
(1S,4R,6S,7Z,11R,13R,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71005506
(1S,4R,6S,7Z,11S,13R,18R)-18-(3,4-dihydro-2H-pyrano[3,2-c]isoquinolin-6-yloxy)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71005421

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NC2(C3CC3)OO2)NC(=O)[C@@H]2CCCN2C(=O)C[C@H](C)C1.
What is the InChIKey of (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?
The InChIKey is DRNJGBPEYCKNBH-SKGZQXDRSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-15-6-3-4-7-18-14-23(18,22(30)26-24(31-32-24)17-9-10-17)25-21(29)19-8-5-11-27(19)20(28)13-16(2)12-15/h4,7,15-19H,3,5-6,8-14H2,1-2H3,(H,25,29)(H,26,30)/b7-4-/t15-,16-,18-,19+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.56 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122626450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).