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

C19H25N5O3 — CID 178108180

IUPAC2-[(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
SMILESC[C@H]1CC2(CCNCC2)c2c1n(CC(=O)O)c1ncc(N(C)C)nc1c2=O
InChIInChI=1S/C19H25N5O3/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/h9,11,20H,4-8,10H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyJIPTWQNEAVRSSL-NSHDSACASA-N
MW371.44 g/mol
LogP1.07
Rot. Bonds3

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

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 (PubChem CID 178108180) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 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.

Molecular Properties

Compound Name2-[(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
PubChem CID178108180
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-[(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
SMILESC[C@H]1CC2(CCNCC2)c2c1n(CC(=O)O)c1ncc(N(C)C)nc1c2=O
InChIInChI=1S/C19H25N5O3/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/h9,11,20H,4-8,10H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyJIPTWQNEAVRSSL-NSHDSACASA-N
XLogP1.07
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(4S)-11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108167
CID 178108174
CID 178108174
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
Tert-butyl 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]-1'-carboxylate
CID 178108186
tert-butyl (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]-1'-carboxylate
CID 178108202
tert-butyl (4S)-11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108228
Tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108232
Tert-butyl 11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108233
tert-butyl (4S)-11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108239
Ethyl 2-[11-(dimethylamino)-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate
CID 178108263
Ethyl 2-[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]acetate;hydrochloride
CID 178108274
11-Bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108312

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?
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 (CID 178108180) 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.
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?
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 is 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?
The InChIKey is JIPTWQNEAVRSSL-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N5O3/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/h9,11,20H,4-8,10H2,1-3H3,(H,25,26)/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?
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 has a molecular weight of 371.44 g/mol, XLogP of 1.07, 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 is sourced from PubChem (CID 178108180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).