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1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)

C27H31F6N5O7 — CID 155865120

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(Cc1cccnc1)CC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O3.2C2HF3O2/c1-31-15-21(29)27-9-5-23(6-10-27)11-20-25-19-4-8-26(13-17-3-2-7-24-12-17)14-18(19)22(30)28(20)16-23;2*3-2(4,5)1(6)7/h2-3,7,12H,4-6,8-11,13-16H2,1H3;2*(H,6,7)
InChIKeyNCVHGUMQHVSWHA-UHFFFAOYSA-N
MW651.56 g/mol
LogP2.27
Rot. Bonds4

About 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)

1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865120) has the molecular formula C27H31F6N5O7 and a molecular weight of 651.56 g/mol. Its IUPAC name is 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155865120
Molecular FormulaC27H31F6N5O7
Molecular Weight651.56 g/mol
Exact Mass651.21
IUPAC Name1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC(=O)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(Cc1cccnc1)CC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O3.2C2HF3O2/c1-31-15-21(29)27-9-5-23(6-10-27)11-20-25-19-4-8-26(13-17-3-2-7-24-12-17)14-18(19)22(30)28(20)16-23;2*3-2(4,5)1(6)7/h2-3,7,12H,4-6,8-11,13-16H2,1H3;2*(H,6,7)
InChIKeyNCVHGUMQHVSWHA-UHFFFAOYSA-N
XLogP2.27
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.56
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155865120) is 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) is COCC(=O)N1CCC2(CC1)Cc1nc3c(c(=O)n1C2)CN(Cc1cccnc1)CC3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NCVHGUMQHVSWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.2C2HF3O2/c1-31-15-21(29)27-9-5-23(6-10-27)11-20-25-19-4-8-26(13-17-3-2-7-24-12-17)14-18(19)22(30)28(20)16-23;2*3-2(4,5)1(6)7/h2-3,7,12H,4-6,8-11,13-16H2,1H3;2*(H,6,7).
What are the key properties of 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid)?
1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 651.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methoxyacetyl)-11-(pyridin-3-ylmethyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-5,4'-piperidine]-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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