1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one

C27H34N4O3 — CID 59123451

IUPAC1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)C12CC(CCN(C)C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C27H34N4O3/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/h6-11,13-14,20,23-24H,12,15-17H2,1-5H3
InChIKeyPDNIZYZWBQQUED-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.29
Rot. Bonds7

About 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one

1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 59123451) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 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.

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
PubChem CID59123451
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)C12CC(CCN(C)C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C27H34N4O3/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/h6-11,13-14,20,23-24H,12,15-17H2,1-5H3
InChIKeyPDNIZYZWBQQUED-UHFFFAOYSA-N
XLogP3.29
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
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 (CID 59123451) is 1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one.
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?
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 is CC(=O)C12CC(CCN(C)C)CC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
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?
The InChIKey is PDNIZYZWBQQUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/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/h6-11,13-14,20,23-24H,12,15-17H2,1-5H3.
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?
1,5-diacetyl-7-[2-(dimethylamino)ethyl]-3-methyl-2,4-dipyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 462.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 59123451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).