1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol

C53H73N9O8 — CID 161163096

IUPAC1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol
SMILESC=O.CC(=O)C12CC(CCN(C)C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.CC(=O)C1C(=O)C(C(C)=O)C(c2ccccn2)N(C)C1c1ccccn1.CN(C)CCN.CO
InChIInChI=1S/C27H34N4O3.C20H21N3O3.C4H12N2.CH4O.CH2O/c1-18(32)26-16-20(12-15-30(3)4)17-27(19(2)33,25(26)34)24(22-11-7-9-14-29-22)31(5)23(26)21-10-6-8-13-28-21;1-12(24)16-18(14-8-4-6-10-21-14)23(3)19(15-9-5-7-11-22-15)17(13(2)25)20(16)26;1-6(2)4-3-5;2*1-2/h6-11,13-14,20,23-24H,12,15-17H2,1-5H3;4-11,16-19H,1-3H3;3-5H2,1-2H3;2H,1H3;1H2
InChIKeyUQEHLVRULAHYEC-UHFFFAOYSA-N
MW964.22 g/mol
LogP4.40
Rot. Bonds13

About 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol

1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol (PubChem CID 161163096) has the molecular formula C53H73N9O8 and a molecular weight of 964.22 g/mol. Its IUPAC name is 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol.

Molecular Properties

Compound Name1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol
PubChem CID161163096
Molecular FormulaC53H73N9O8
Molecular Weight964.22 g/mol
Exact Mass963.56
IUPAC Name1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol
SMILESC=O.CC(=O)C12CC(CCN(C)C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.CC(=O)C1C(=O)C(C(C)=O)C(c2ccccn2)N(C)C1c1ccccn1.CN(C)CCN.CO
InChIInChI=1S/C27H34N4O3.C20H21N3O3.C4H12N2.CH4O.CH2O/c1-18(32)26-16-20(12-15-30(3)4)17-27(19(2)33,25(26)34)24(22-11-7-9-14-29-22)31(5)23(26)21-10-6-8-13-28-21;1-12(24)16-18(14-8-4-6-10-21-14)23(3)19(15-9-5-7-11-22-15)17(13(2)25)20(16)26;1-6(2)4-3-5;2*1-2/h6-11,13-14,20,23-24H,12,15-17H2,1-5H3;4-11,16-19H,1-3H3;3-5H2,1-2H3;2H,1H3;1H2
InChIKeyUQEHLVRULAHYEC-UHFFFAOYSA-N
XLogP4.40
TPSA230.26 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.22
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol?
The IUPAC name of 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol (CID 161163096) is 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol.
What is the SMILES notation for 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol?
The canonical SMILES for 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol is C=O.CC(=O)C12CC(CCN(C)C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.CC(=O)C1C(=O)C(C(C)=O)C(c2ccccn2)N(C)C1c1ccccn1.CN(C)CCN.CO.
What is the InChIKey of 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol?
The InChIKey is UQEHLVRULAHYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3.C20H21N3O3.C4H12N2.CH4O.CH2O/c1-18(32)26-16-20(12-15-30(3)4)17-27(19(2)33,25(26)34)24(22-11-7-9-14-29-22)31(5)23(26)21-10-6-8-13-28-21;1-12(24)16-18(14-8-4-6-10-21-14)23(3)19(15-9-5-7-11-22-15)17(13(2)25)20(16)26;1-6(2)4-3-5;2*1-2/h6-11,13-14,20,23-24H,12,15-17H2,1-5H3;4-11,16-19H,1-3H3;3-5H2,1-2H3;2H,1H3;1H2.
What are the key properties of 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol?
1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol has a molecular weight of 964.22 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-methyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol is sourced from PubChem (CID 161163096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).