1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one

C25H28N6O3 — CID 131924102

IUPAC1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
SMILESC[C@@H](C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O)n1cnnn1
InChIInChI=1S/C25H28N6O3/c1-18(31-17-27-28-29-31)23(32)30-12-9-25(10-13-30)16-20-5-3-7-22(15-20)34-21-6-2-4-19(14-21)8-11-26-24(25)33/h2-7,14-15,17-18H,8-13,16H2,1H3,(H,26,33)/t18-/m0/s1
InChIKeyDBAFCFQNWFFNMX-SFHVURJKSA-N
MW460.54 g/mol
LogP2.55
Rot. Bonds2

About 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one

1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one (PubChem CID 131924102) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one.

Molecular Properties

Compound Name1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
PubChem CID131924102
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
SMILESC[C@@H](C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O)n1cnnn1
InChIInChI=1S/C25H28N6O3/c1-18(31-17-27-28-29-31)23(32)30-12-9-25(10-13-30)16-20-5-3-7-22(15-20)34-21-6-2-4-19(14-21)8-11-26-24(25)33/h2-7,14-15,17-18H,8-13,16H2,1H3,(H,26,33)/t18-/m0/s1
InChIKeyDBAFCFQNWFFNMX-SFHVURJKSA-N
XLogP2.55
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
The IUPAC name of 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one (CID 131924102) is 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one.
What is the SMILES notation for 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
The canonical SMILES for 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one is C[C@@H](C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O)n1cnnn1.
What is the InChIKey of 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
The InChIKey is DBAFCFQNWFFNMX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18(31-17-27-28-29-31)23(32)30-12-9-25(10-13-30)16-20-5-3-7-22(15-20)34-21-6-2-4-19(14-21)8-11-26-24(25)33/h2-7,14-15,17-18H,8-13,16H2,1H3,(H,26,33)/t18-/m0/s1.
What are the key properties of 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one has a molecular weight of 460.54 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2S)-2-(tetrazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one is sourced from PubChem (CID 131924102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).