1'-(2-pyrrolidin-3-ylacetyl)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

C27H33N3O3 — CID 131934343

IUPAC1'-(2-pyrrolidin-3-ylacetyl)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
SMILESO=C(CC1CCNC1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O
InChIInChI=1S/C27H33N3O3/c31-25(17-22-7-11-28-19-22)30-13-9-27(10-14-30)18-21-4-2-6-24(16-21)33-23-5-1-3-20(15-23)8-12-29-26(27)32/h1-6,15-16,22,28H,7-14,17-19H2,(H,29,32)
InChIKeyRAQRQGPCEPRQHM-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.30
Rot. Bonds2

About 1'-(2-pyrrolidin-3-ylacetyl)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'-(2-pyrrolidin-3-ylacetyl)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 131934343) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1'-(2-pyrrolidin-3-ylacetyl)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'-(2-pyrrolidin-3-ylacetyl)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 CID131934343
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1'-(2-pyrrolidin-3-ylacetyl)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
SMILESO=C(CC1CCNC1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O
InChIInChI=1S/C27H33N3O3/c31-25(17-22-7-11-28-19-22)30-13-9-27(10-14-30)18-21-4-2-6-24(16-21)33-23-5-1-3-20(15-23)8-12-29-26(27)32/h1-6,15-16,22,28H,7-14,17-19H2,(H,29,32)
InChIKeyRAQRQGPCEPRQHM-UHFFFAOYSA-N
XLogP3.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-pyrrolidin-3-ylacetyl)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'-(2-pyrrolidin-3-ylacetyl)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 131934343) is 1'-(2-pyrrolidin-3-ylacetyl)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'-(2-pyrrolidin-3-ylacetyl)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'-(2-pyrrolidin-3-ylacetyl)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 O=C(CC1CCNC1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O.
What is the InChIKey of 1'-(2-pyrrolidin-3-ylacetyl)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 RAQRQGPCEPRQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-25(17-22-7-11-28-19-22)30-13-9-27(10-14-30)18-21-4-2-6-24(16-21)33-23-5-1-3-20(15-23)8-12-29-26(27)32/h1-6,15-16,22,28H,7-14,17-19H2,(H,29,32).
What are the key properties of 1'-(2-pyrrolidin-3-ylacetyl)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'-(2-pyrrolidin-3-ylacetyl)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 447.58 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-pyrrolidin-3-ylacetyl)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 131934343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).