1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one

C28H37N5O3 — CID 23524441

IUPAC1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one
SMILESCC(=O)C12CCN(CCN(C)C)CCC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C28H37N5O3/c1-20(34)27-12-16-33(19-18-31(3)4)17-13-28(21(2)35,26(27)36)25(23-11-7-9-15-30-23)32(5)24(27)22-10-6-8-14-29-22/h6-11,14-15,24-25H,12-13,16-19H2,1-5H3
InChIKeyPJLZPXOWWZKBCJ-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.58
Rot. Bonds7

About 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one

1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one (PubChem CID 23524441) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one.

Molecular Properties

Compound Name1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one
PubChem CID23524441
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one
SMILESCC(=O)C12CCN(CCN(C)C)CCC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
InChIInChI=1S/C28H37N5O3/c1-20(34)27-12-16-33(19-18-31(3)4)17-13-28(21(2)35,26(27)36)25(23-11-7-9-15-30-23)32(5)24(27)22-10-6-8-14-29-22/h6-11,14-15,24-25H,12-13,16-19H2,1-5H3
InChIKeyPJLZPXOWWZKBCJ-UHFFFAOYSA-N
XLogP2.58
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
The IUPAC name of 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one (CID 23524441) is 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one.
What is the SMILES notation for 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
The canonical SMILES for 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one is CC(=O)C12CCN(CCN(C)C)CCC(C(C)=O)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1.
What is the InChIKey of 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
The InChIKey is PJLZPXOWWZKBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20(34)27-12-16-33(19-18-31(3)4)17-13-28(21(2)35,26(27)36)25(23-11-7-9-15-30-23)32(5)24(27)22-10-6-8-14-29-22/h6-11,14-15,24-25H,12-13,16-19H2,1-5H3.
What are the key properties of 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one?
1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one has a molecular weight of 491.64 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diacetyl-4-[2-(dimethylamino)ethyl]-9-methyl-8,10-dipyridin-2-yl-4,9-diazabicyclo[5.3.1]undecan-11-one is sourced from PubChem (CID 23524441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).