1'-[3-(4,6-dimethyl-2-oxopyrimidin-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

C30H34N4O4 — CID 131892902

IUPAC1'-[3-(4,6-dimethyl-2-oxopyrimidin-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
SMILESCc1cc(C)n(CCC(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)c(=O)n1
InChIInChI=1S/C30H34N4O4/c1-21-17-22(2)34(29(37)32-21)14-10-27(35)33-15-11-30(12-16-33)20-24-6-4-8-26(19-24)38-25-7-3-5-23(18-25)9-13-31-28(30)36/h3-8,17-19H,9-16,20H2,1-2H3,(H,31,36)
InChIKeyVZSHOJLBKZEHIN-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.57
Rot. Bonds3

About 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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 131892902) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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 CID131892902
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name1'-[3-(4,6-dimethyl-2-oxopyrimidin-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
SMILESCc1cc(C)n(CCC(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)c(=O)n1
InChIInChI=1S/C30H34N4O4/c1-21-17-22(2)34(29(37)32-21)14-10-27(35)33-15-11-30(12-16-33)20-24-6-4-8-26(19-24)38-25-7-3-5-23(18-25)9-13-31-28(30)36/h3-8,17-19H,9-16,20H2,1-2H3,(H,31,36)
InChIKeyVZSHOJLBKZEHIN-UHFFFAOYSA-N
XLogP3.57
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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 131892902) is 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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 Cc1cc(C)n(CCC(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)c(=O)n1.
What is the InChIKey of 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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 VZSHOJLBKZEHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-21-17-22(2)34(29(37)32-21)14-10-27(35)33-15-11-30(12-16-33)20-24-6-4-8-26(19-24)38-25-7-3-5-23(18-25)9-13-31-28(30)36/h3-8,17-19H,9-16,20H2,1-2H3,(H,31,36).
What are the key properties of 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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'-[3-(4,6-dimethyl-2-oxopyrimidin-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 514.63 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4,6-dimethyl-2-oxopyrimidin-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 131892902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).