(6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

C78H108F3N15O9 — CID 157455512

IUPAC(6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCC(C)N1CC2CC(C1)N2C(=O)c1ccc(C(F)(F)F)nc1.CCc1ccc(C(=O)N2C3CC2CN(C(C)C)C3)cn1.COc1ccc(C(=O)N2C3COCC2CN(C(C)C)C3)cn1.COc1ccc(C(=O)N2CC3CC(C2)N3C(C)C)cn1.COc1ncc(C(=O)N2C3CC2CN(C(C)C)C3)cc1C
InChIInChI=1S/C16H23N3O3.C16H23N3O2.C16H23N3O.C15H18F3N3O.C15H21N3O2/c1-11(2)18-7-13-9-22-10-14(8-18)19(13)16(20)12-4-5-15(21-3)17-6-12;1-10(2)18-8-13-6-14(9-18)19(13)16(20)12-5-11(3)15(21-4)17-7-12;1-4-13-6-5-12(8-17-13)16(20)19-14-7-15(19)10-18(9-14)11(2)3;1-9(2)20-7-11-5-12(8-20)21(11)14(22)10-3-4-13(19-6-10)15(16,17)18;1-10(2)18-12-6-13(18)9-17(8-12)15(19)11-4-5-14(20-3)16-7-11/h4-6,11,13-14H,7-10H2,1-3H3;5,7,10,13-14H,6,8-9H2,1-4H3;5-6,8,11,14-15H,4,7,9-10H2,1-3H3;3-4,6,9,11-12H,5,7-8H2,1-2H3;4-5,7,10,12-13H,6,8-9H2,1-3H3
InChIKeyBTHQWNNCPVVDTH-UHFFFAOYSA-N
MW1456.81 g/mol
LogP8.49
Rot. Bonds14

About (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

(6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 157455512) has the molecular formula C78H108F3N15O9 and a molecular weight of 1456.81 g/mol. Its IUPAC name is (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID157455512
Molecular FormulaC78H108F3N15O9
Molecular Weight1456.81 g/mol
Exact Mass1455.84
IUPAC Name(6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCC(C)N1CC2CC(C1)N2C(=O)c1ccc(C(F)(F)F)nc1.CCc1ccc(C(=O)N2C3CC2CN(C(C)C)C3)cn1.COc1ccc(C(=O)N2C3COCC2CN(C(C)C)C3)cn1.COc1ccc(C(=O)N2CC3CC(C2)N3C(C)C)cn1.COc1ncc(C(=O)N2C3CC2CN(C(C)C)C3)cc1C
InChIInChI=1S/C16H23N3O3.C16H23N3O2.C16H23N3O.C15H18F3N3O.C15H21N3O2/c1-11(2)18-7-13-9-22-10-14(8-18)19(13)16(20)12-4-5-15(21-3)17-6-12;1-10(2)18-8-13-6-14(9-18)19(13)16(20)12-5-11(3)15(21-4)17-7-12;1-4-13-6-5-12(8-17-13)16(20)19-14-7-15(19)10-18(9-14)11(2)3;1-9(2)20-7-11-5-12(8-20)21(11)14(22)10-3-4-13(19-6-10)15(16,17)18;1-10(2)18-12-6-13(18)9-17(8-12)15(19)11-4-5-14(20-3)16-7-11/h4-6,11,13-14H,7-10H2,1-3H3;5,7,10,13-14H,6,8-9H2,1-4H3;5-6,8,11,14-15H,4,7,9-10H2,1-3H3;3-4,6,9,11-12H,5,7-8H2,1-2H3;4-5,7,10,12-13H,6,8-9H2,1-3H3
InChIKeyBTHQWNNCPVVDTH-UHFFFAOYSA-N
XLogP8.49
TPSA219.12 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.81
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 157455512) is (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is CC(C)N1CC2CC(C1)N2C(=O)c1ccc(C(F)(F)F)nc1.CCc1ccc(C(=O)N2C3CC2CN(C(C)C)C3)cn1.COc1ccc(C(=O)N2C3COCC2CN(C(C)C)C3)cn1.COc1ccc(C(=O)N2CC3CC(C2)N3C(C)C)cn1.COc1ncc(C(=O)N2C3CC2CN(C(C)C)C3)cc1C.
What is the InChIKey of (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is BTHQWNNCPVVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C16H23N3O2.C16H23N3O.C15H18F3N3O.C15H21N3O2/c1-11(2)18-7-13-9-22-10-14(8-18)19(13)16(20)12-4-5-15(21-3)17-6-12;1-10(2)18-8-13-6-14(9-18)19(13)16(20)12-5-11(3)15(21-4)17-7-12;1-4-13-6-5-12(8-17-13)16(20)19-14-7-15(19)10-18(9-14)11(2)3;1-9(2)20-7-11-5-12(8-20)21(11)14(22)10-3-4-13(19-6-10)15(16,17)18;1-10(2)18-12-6-13(18)9-17(8-12)15(19)11-4-5-14(20-3)16-7-11/h4-6,11,13-14H,7-10H2,1-3H3;5,7,10,13-14H,6,8-9H2,1-4H3;5-6,8,11,14-15H,4,7,9-10H2,1-3H3;3-4,6,9,11-12H,5,7-8H2,1-2H3;4-5,7,10,12-13H,6,8-9H2,1-3H3.
What are the key properties of (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
(6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 1456.81 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-5-methyl-3-pyridinyl)-(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone;(6-methoxy-3-pyridinyl)-(6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone;(6-methoxy-3-pyridinyl)-(7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)methanone;(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 157455512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).