1'-[2-(ethylamino)pyrimidine-5-carbonyl]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

C28H31N5O3 — CID 131931852

IUPAC1'-[2-(ethylamino)pyrimidine-5-carbonyl]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
SMILESCCNc1ncc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)cn1
InChIInChI=1S/C28H31N5O3/c1-2-29-27-31-18-22(19-32-27)25(34)33-13-10-28(11-14-33)17-21-6-4-8-24(16-21)36-23-7-3-5-20(15-23)9-12-30-26(28)35/h3-8,15-16,18-19H,2,9-14,17H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyLUALQCYXGCCJOJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.84
Rot. Bonds3

About 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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-(ethylamino)pyrimidine-5-carbonyl]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 131931852) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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-(ethylamino)pyrimidine-5-carbonyl]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 CID131931852
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1'-[2-(ethylamino)pyrimidine-5-carbonyl]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
SMILESCCNc1ncc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)cn1
InChIInChI=1S/C28H31N5O3/c1-2-29-27-31-18-22(19-32-27)25(34)33-13-10-28(11-14-33)17-21-6-4-8-24(16-21)36-23-7-3-5-20(15-23)9-12-30-26(28)35/h3-8,15-16,18-19H,2,9-14,17H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyLUALQCYXGCCJOJ-UHFFFAOYSA-N
XLogP3.84
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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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Related Compounds

1'-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]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 131931284
1'-(6-azaspiro[2.5]octane-2-carbonyl)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;hydrochloride
CID 154911722
1'-[3-(2-methyl-6-oxo-1-pyridinyl)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 131927781
9-[2-(ethylamino)pyrimidine-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56739068
[2-(ethylamino)pyrimidin-5-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 72837169
(16S)-1'-(2,6-dimethylpyridine-3-carbonyl)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylic acid
CID 131894066
1'-(6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
CID 131943464
[2-(ethylamino)pyrimidin-5-yl]-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72880906
methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride
CID 154911690
[2-(ethylamino)pyrimidin-5-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56898987
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(pentylamino)pyrimidin-5-yl]methanone
CID 109261570
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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-(ethylamino)pyrimidine-5-carbonyl]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 131931852) is 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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-(ethylamino)pyrimidine-5-carbonyl]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-(ethylamino)pyrimidine-5-carbonyl]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 CCNc1ncc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)cn1.
What is the InChIKey of 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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 LUALQCYXGCCJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-2-29-27-31-18-22(19-32-27)25(34)33-13-10-28(11-14-33)17-21-6-4-8-24(16-21)36-23-7-3-5-20(15-23)9-12-30-26(28)35/h3-8,15-16,18-19H,2,9-14,17H2,1H3,(H,30,35)(H,29,31,32).
What are the key properties of 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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-(ethylamino)pyrimidine-5-carbonyl]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 485.59 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(ethylamino)pyrimidine-5-carbonyl]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 131931852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).