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

C74H116N10O8 — CID 159845461

IUPAC1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol
SMILESC=O.CCCCCCCCCCCCN1C(c2ccccn2)C(C(C)=O)C(=O)C(C(C)=O)C1c1ccccn1.CCCCCCCCCCCCN1C(c2ccccn2)C2(C(C)=O)CN(CCN(C)C)CC(C(C)=O)(C2=O)C1c1ccccn1.CN(C)CCN.CO
InChIInChI=1S/C37H55N5O3.C31H43N3O3.C4H12N2.CH4O.CH2O/c1-6-7-8-9-10-11-12-13-14-19-24-42-33(31-20-15-17-22-38-31)36(29(2)43)27-41(26-25-40(4)5)28-37(30(3)44,35(36)45)34(42)32-21-16-18-23-39-32;1-4-5-6-7-8-9-10-11-12-17-22-34-29(25-18-13-15-20-32-25)27(23(2)35)31(37)28(24(3)36)30(34)26-19-14-16-21-33-26;1-6(2)4-3-5;2*1-2/h15-18,20-23,33-34H,6-14,19,24-28H2,1-5H3;13-16,18-21,27-30H,4-12,17,22H2,1-3H3;3-5H2,1-2H3;2H,1H3;1H2
InChIKeyNPFUIEHMXKHRTR-UHFFFAOYSA-N
MW1273.80 g/mol
LogP11.50
Rot. Bonds35

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

1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol (PubChem CID 159845461) has the molecular formula C74H116N10O8 and a molecular weight of 1273.80 g/mol. Its IUPAC name is 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-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-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol
PubChem CID159845461
Molecular FormulaC74H116N10O8
Molecular Weight1273.80 g/mol
Exact Mass1272.90
IUPAC Name1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol
SMILESC=O.CCCCCCCCCCCCN1C(c2ccccn2)C(C(C)=O)C(=O)C(C(C)=O)C1c1ccccn1.CCCCCCCCCCCCN1C(c2ccccn2)C2(C(C)=O)CN(CCN(C)C)CC(C(C)=O)(C2=O)C1c1ccccn1.CN(C)CCN.CO
InChIInChI=1S/C37H55N5O3.C31H43N3O3.C4H12N2.CH4O.CH2O/c1-6-7-8-9-10-11-12-13-14-19-24-42-33(31-20-15-17-22-38-31)36(29(2)43)27-41(26-25-40(4)5)28-37(30(3)44,35(36)45)34(42)32-21-16-18-23-39-32;1-4-5-6-7-8-9-10-11-12-17-22-34-29(25-18-13-15-20-32-25)27(23(2)35)31(37)28(24(3)36)30(34)26-19-14-16-21-33-26;1-6(2)4-3-5;2*1-2/h15-18,20-23,33-34H,6-14,19,24-28H2,1-5H3;13-16,18-21,27-30H,4-12,17,22H2,1-3H3;3-5H2,1-2H3;2H,1H3;1H2
InChIKeyNPFUIEHMXKHRTR-UHFFFAOYSA-N
XLogP11.50
TPSA233.50 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.80
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-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-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-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-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol (CID 159845461) is 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-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-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-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-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol is C=O.CCCCCCCCCCCCN1C(c2ccccn2)C(C(C)=O)C(=O)C(C(C)=O)C1c1ccccn1.CCCCCCCCCCCCN1C(c2ccccn2)C2(C(C)=O)CN(CCN(C)C)CC(C(C)=O)(C2=O)C1c1ccccn1.CN(C)CCN.CO.
What is the InChIKey of 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol?
The InChIKey is NPFUIEHMXKHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O3.C31H43N3O3.C4H12N2.CH4O.CH2O/c1-6-7-8-9-10-11-12-13-14-19-24-42-33(31-20-15-17-22-38-31)36(29(2)43)27-41(26-25-40(4)5)28-37(30(3)44,35(36)45)34(42)32-21-16-18-23-39-32;1-4-5-6-7-8-9-10-11-12-17-22-34-29(25-18-13-15-20-32-25)27(23(2)35)31(37)28(24(3)36)30(34)26-19-14-16-21-33-26;1-6(2)4-3-5;2*1-2/h15-18,20-23,33-34H,6-14,19,24-28H2,1-5H3;13-16,18-21,27-30H,4-12,17,22H2,1-3H3;3-5H2,1-2H3;2H,1H3;1H2.
What are the key properties of 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol?
1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol has a molecular weight of 1273.80 g/mol, XLogP of 11.50, 35 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-dodecyl-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-9-one;3,5-diacetyl-1-dodecyl-2,6-dipyridin-2-ylpiperidin-4-one;N',N'-dimethylethane-1,2-diamine;formaldehyde;methanol is sourced from PubChem (CID 159845461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).