tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone

C35H50N6O4 — CID 158032185

IUPACtert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3ccccn3)C2)CC1.O=C(Cc1ccccn1)N1CCC2(CCNCC2)C1
InChIInChI=1S/C20H29N3O3.C15H21N3O/c1-19(2,3)26-18(25)22-11-7-20(8-12-22)9-13-23(15-20)17(24)14-16-6-4-5-10-21-16;19-14(11-13-3-1-2-7-17-13)18-10-6-15(12-18)4-8-16-9-5-15/h4-6,10H,7-9,11-15H2,1-3H3;1-3,7,16H,4-6,8-12H2
InChIKeyFHHTXWAQLLKSIY-UHFFFAOYSA-N
MW618.82 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone

tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone (PubChem CID 158032185) has the molecular formula C35H50N6O4 and a molecular weight of 618.82 g/mol. Its IUPAC name is tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone.

Molecular Properties

Compound Nametert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone
PubChem CID158032185
Molecular FormulaC35H50N6O4
Molecular Weight618.82 g/mol
Exact Mass618.39
IUPAC Nametert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3ccccn3)C2)CC1.O=C(Cc1ccccn1)N1CCC2(CCNCC2)C1
InChIInChI=1S/C20H29N3O3.C15H21N3O/c1-19(2,3)26-18(25)22-11-7-20(8-12-22)9-13-23(15-20)17(24)14-16-6-4-5-10-21-16;19-14(11-13-3-1-2-7-17-13)18-10-6-15(12-18)4-8-16-9-5-15/h4-6,10H,7-9,11-15H2,1-3H3;1-3,7,16H,4-6,8-12H2
InChIKeyFHHTXWAQLLKSIY-UHFFFAOYSA-N
XLogP4.10
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone?
The IUPAC name of tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone (CID 158032185) is tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone.
What is the SMILES notation for tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone?
The canonical SMILES for tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone is CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3ccccn3)C2)CC1.O=C(Cc1ccccn1)N1CCC2(CCNCC2)C1.
What is the InChIKey of tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone?
The InChIKey is FHHTXWAQLLKSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.C15H21N3O/c1-19(2,3)26-18(25)22-11-7-20(8-12-22)9-13-23(15-20)17(24)14-16-6-4-5-10-21-16;19-14(11-13-3-1-2-7-17-13)18-10-6-15(12-18)4-8-16-9-5-15/h4-6,10H,7-9,11-15H2,1-3H3;1-3,7,16H,4-6,8-12H2.
What are the key properties of tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone?
tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone has a molecular weight of 618.82 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-pyridin-2-ylacetyl)-2,8-diazaspiro[4.5]decane-8-carboxylate;1-(2,8-diazaspiro[4.5]decan-2-yl)-2-pyridin-2-ylethanone is sourced from PubChem (CID 158032185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).