5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C19H23N5O3 — CID 92549172

IUPAC5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESC=CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1
InChIInChI=1S/C19H23N5O3/c1-3-18(26)22-9-7-14-13(11-22)19(27)24-17(20-14)10-15(21-24)16-6-4-5-8-23(16)12(2)25/h3,10,16,21H,1,4-9,11H2,2H3/t16-/m0/s1
InChIKeyBWKYJVGINXJVMC-INIZCTEOSA-N
MW369.43 g/mol
LogP1.17
Rot. Bonds2

About 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92549172) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92549172
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESC=CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1
InChIInChI=1S/C19H23N5O3/c1-3-18(26)22-9-7-14-13(11-22)19(27)24-17(20-14)10-15(21-24)16-6-4-5-8-23(16)12(2)25/h3,10,16,21H,1,4-9,11H2,2H3/t16-/m0/s1
InChIKeyBWKYJVGINXJVMC-INIZCTEOSA-N
XLogP1.17
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92549172) is 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is C=CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(C)=O)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is BWKYJVGINXJVMC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-3-18(26)22-9-7-14-13(11-22)19(27)24-17(20-14)10-15(21-24)16-6-4-5-8-23(16)12(2)25/h3,10,16,21H,1,4-9,11H2,2H3/t16-/m0/s1.
What are the key properties of 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 369.43 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-acetylpiperidin-2-yl]-11-prop-2-enoyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92549172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).