5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one

C45H65N7O3 — CID 145302315

IUPAC5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one
SMILESC=Cc1cc(C(CCC)CCC)c(=O)[nH]c1C=C.CC(C)=O.Cc1cc(CC(C)C(=O)N2CCC(N3CCC(c4nncn4C)CC3)CC2)cc2c1CN=C2
InChIInChI=1S/C26H36N6O.C16H23NO.C3H6O/c1-18-12-20(14-22-15-27-16-24(18)22)13-19(2)26(33)32-10-6-23(7-11-32)31-8-4-21(5-9-31)25-29-28-17-30(25)3;1-5-9-13(10-6-2)14-11-12(7-3)15(8-4)17-16(14)18;1-3(2)4/h12,14-15,17,19,21,23H,4-11,13,16H2,1-3H3;7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18);1-2H3
InChIKeyUEDAOQSDZVMYHP-UHFFFAOYSA-N
MW752.06 g/mol
LogP8.05
Rot. Bonds12

About 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one

5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one (PubChem CID 145302315) has the molecular formula C45H65N7O3 and a molecular weight of 752.06 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one.

Molecular Properties

Compound Name5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one
PubChem CID145302315
Molecular FormulaC45H65N7O3
Molecular Weight752.06 g/mol
Exact Mass751.51
IUPAC Name5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one
SMILESC=Cc1cc(C(CCC)CCC)c(=O)[nH]c1C=C.CC(C)=O.Cc1cc(CC(C)C(=O)N2CCC(N3CCC(c4nncn4C)CC3)CC2)cc2c1CN=C2
InChIInChI=1S/C26H36N6O.C16H23NO.C3H6O/c1-18-12-20(14-22-15-27-16-24(18)22)13-19(2)26(33)32-10-6-23(7-11-32)31-8-4-21(5-9-31)25-29-28-17-30(25)3;1-5-9-13(10-6-2)14-11-12(7-3)15(8-4)17-16(14)18;1-3(2)4/h12,14-15,17,19,21,23H,4-11,13,16H2,1-3H3;7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18);1-2H3
InChIKeyUEDAOQSDZVMYHP-UHFFFAOYSA-N
XLogP8.05
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.06
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one?
The IUPAC name of 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one (CID 145302315) is 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one.
What is the SMILES notation for 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one?
The canonical SMILES for 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one is C=Cc1cc(C(CCC)CCC)c(=O)[nH]c1C=C.CC(C)=O.Cc1cc(CC(C)C(=O)N2CCC(N3CCC(c4nncn4C)CC3)CC2)cc2c1CN=C2.
What is the InChIKey of 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one?
The InChIKey is UEDAOQSDZVMYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O.C16H23NO.C3H6O/c1-18-12-20(14-22-15-27-16-24(18)22)13-19(2)26(33)32-10-6-23(7-11-32)31-8-4-21(5-9-31)25-29-28-17-30(25)3;1-5-9-13(10-6-2)14-11-12(7-3)15(8-4)17-16(14)18;1-3(2)4/h12,14-15,17,19,21,23H,4-11,13,16H2,1-3H3;7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18);1-2H3.
What are the key properties of 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one?
5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one has a molecular weight of 752.06 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one is sourced from PubChem (CID 145302315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).