(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C20H28N2O4 — CID 123918647

IUPAC(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCN(C)CC1)=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C20H28N2O4/c1-13-15-7-6-14(18(23)22-11-9-21(3)10-12-22)5-4-8-20(2)17(26-20)16(15)25-19(13)24/h5,15-17H,1,4,6-12H2,2-3H3/t15-,16-,17-,20+/m0/s1
InChIKeyROFUFJKHDPEXLC-OGNFBWPZSA-N
MW360.45 g/mol
LogP1.52
Rot. Bonds1

About (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 123918647) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID123918647
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCN(C)CC1)=CCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C20H28N2O4/c1-13-15-7-6-14(18(23)22-11-9-21(3)10-12-22)5-4-8-20(2)17(26-20)16(15)25-19(13)24/h5,15-17H,1,4,6-12H2,2-3H3/t15-,16-,17-,20+/m0/s1
InChIKeyROFUFJKHDPEXLC-OGNFBWPZSA-N
XLogP1.52
TPSA62.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 123918647) is (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCN(C)CC1)=CCC[C@@]1(C)O[C@@H]21.
What is the InChIKey of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is ROFUFJKHDPEXLC-OGNFBWPZSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-15-7-6-14(18(23)22-11-9-21(3)10-12-22)5-4-8-20(2)17(26-20)16(15)25-19(13)24/h5,15-17H,1,4,6-12H2,2-3H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 360.45 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,11S)-4-methyl-12-methylidene-8-(4-methylpiperazine-1-carbonyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 123918647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).