1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

C26H34N4O2 — CID 110141476

IUPAC1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2[C@H]3CCC[C@H]4N(C)[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c(=O)n1
InChIInChI=1S/C26H34N4O2/c1-17-13-18(2)29(25(32)27-17)16-24(31)30-21-15-26(3)22(11-8-12-23(26)30)28(4)20(21)14-19-9-6-5-7-10-19/h5-7,9-10,13,20-23H,8,11-12,14-16H2,1-4H3/t20-,21-,22+,23-,26+/m0/s1
InChIKeyMDEFRSYAHLKIFB-FMLGWJCWSA-N
MW434.58 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 110141476) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID110141476
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2[C@H]3CCC[C@H]4N(C)[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c(=O)n1
InChIInChI=1S/C26H34N4O2/c1-17-13-18(2)29(25(32)27-17)16-24(31)30-21-15-26(3)22(11-8-12-23(26)30)28(4)20(21)14-19-9-6-5-7-10-19/h5-7,9-10,13,20-23H,8,11-12,14-16H2,1-4H3/t20-,21-,22+,23-,26+/m0/s1
InChIKeyMDEFRSYAHLKIFB-FMLGWJCWSA-N
XLogP2.95
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (CID 110141476) is 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2[C@H]3CCC[C@H]4N(C)[C@@H](Cc5ccccc5)[C@@H]2C[C@@]34C)c(=O)n1.
What is the InChIKey of 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is MDEFRSYAHLKIFB-FMLGWJCWSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-17-13-18(2)29(25(32)27-17)16-24(31)30-21-15-26(3)22(11-8-12-23(26)30)28(4)20(21)14-19-9-6-5-7-10-19/h5-7,9-10,13,20-23H,8,11-12,14-16H2,1-4H3/t20-,21-,22+,23-,26+/m0/s1.
What are the key properties of 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 434.58 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 110141476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).