(3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide

C24H38N4O5 — CID 118258824

IUPAC(3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
SMILESCNC(=O)[C@H]1C/C=C\CCCCC[C@H](CC(=O)N2CCOCC2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C24H38N4O5/c1-25-22(30)19-10-7-5-3-2-4-6-9-18(17-21(29)27-13-15-33-16-14-27)24(32)28-12-8-11-20(28)23(31)26-19/h5,7,18-20H,2-4,6,8-17H2,1H3,(H,25,30)(H,26,31)/b7-5-/t18-,19-,20+/m1/s1
InChIKeyGEARTPFKVKQXCX-JVMXQRKCSA-N
MW462.59 g/mol
LogP0.98
Rot. Bonds3

About (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide

(3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide (PubChem CID 118258824) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide.

Molecular Properties

Compound Name(3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
PubChem CID118258824
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name(3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
SMILESCNC(=O)[C@H]1C/C=C\CCCCC[C@H](CC(=O)N2CCOCC2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C24H38N4O5/c1-25-22(30)19-10-7-5-3-2-4-6-9-18(17-21(29)27-13-15-33-16-14-27)24(32)28-12-8-11-20(28)23(31)26-19/h5,7,18-20H,2-4,6,8-17H2,1H3,(H,25,30)(H,26,31)/b7-5-/t18-,19-,20+/m1/s1
InChIKeyGEARTPFKVKQXCX-JVMXQRKCSA-N
XLogP0.98
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?
The IUPAC name of (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide (CID 118258824) is (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide.
What is the SMILES notation for (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?
The canonical SMILES for (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide is CNC(=O)[C@H]1C/C=C\CCCCC[C@H](CC(=O)N2CCOCC2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?
The InChIKey is GEARTPFKVKQXCX-JVMXQRKCSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-25-22(30)19-10-7-5-3-2-4-6-9-18(17-21(29)27-13-15-33-16-14-27)24(32)28-12-8-11-20(28)23(31)26-19/h5,7,18-20H,2-4,6,8-17H2,1H3,(H,25,30)(H,26,31)/b7-5-/t18-,19-,20+/m1/s1.
What are the key properties of (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide?
(3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9Z,12R,15S)-N-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide is sourced from PubChem (CID 118258824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).