2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane

C21H31N5O3 — CID 178108179

About 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane

2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane (PubChem CID 178108179) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane
• PubChem CID: 178108179
• Molecular Formula: C21H31N5O3
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.24
• IUPAC Name: 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane
• SMILES: CC.C[C@H]1CC2(CCNCC2)c2c1n(CC(=O)O)c1ncc(N(C)C)nc1c2=O
• InChI: InChI=1S/C19H25N5O3.C2H6/c1-11-8-19(4-6-20-7-5-19)14-16(11)24(10-13(25)26)18-15(17(14)27)22-12(9-21-18)23(2)3;1-2/h9,11,20H,4-8,10H2,1-3H3,(H,25,26);1-2H3/t11-;/m0./s1
• InChIKey: XPRDPHVQEGNLII-MERQFXBCSA-N
• XLogP: 2.10
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane?

The IUPAC name of 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane (CID 178108179) is 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane.

What is the SMILES notation for 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane?

The canonical SMILES for 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane is CC.C[C@H]1CC2(CCNCC2)c2c1n(CC(=O)O)c1ncc(N(C)C)nc1c2=O.

What is the InChIKey of 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane?

The InChIKey is XPRDPHVQEGNLII-MERQFXBCSA-N. The full InChI is InChI=1S/C19H25N5O3.C2H6/c1-11-8-19(4-6-20-7-5-19)14-16(11)24(10-13(25)26)18-15(17(14)27)22-12(9-21-18)23(2)3;1-2/h9,11,20H,4-8,10H2,1-3H3,(H,25,26);1-2H3/t11-;/m0./s1.

What are the key properties of 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane?

2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane has a molecular weight of 401.51 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane is sourced from PubChem (CID 178108179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).