(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one

C26H34N4O — CID 10621954

IUPAC(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one
SMILESCC12CN(CCc3ccccn3)[C@@H]3N(CCc4ccccn4)C(=O)C(C)(C1)C[C@]3(C)C2
InChIInChI=1S/C26H34N4O/c1-24-16-25(2)18-26(3,17-24)23(31)30(15-11-21-9-5-7-13-28-21)22(25)29(19-24)14-10-20-8-4-6-12-27-20/h4-9,12-13,22H,10-11,14-19H2,1-3H3/t22-,24?,25+,26?/m1/s1
InChIKeyCOOPFEDXOLCPEU-QPUCXAADSA-N
MW418.59 g/mol
LogP3.95
Rot. Bonds6

About (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one

(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one (PubChem CID 10621954) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one.

Molecular Properties

Compound Name(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one
PubChem CID10621954
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one
SMILESCC12CN(CCc3ccccn3)[C@@H]3N(CCc4ccccn4)C(=O)C(C)(C1)C[C@]3(C)C2
InChIInChI=1S/C26H34N4O/c1-24-16-25(2)18-26(3,17-24)23(31)30(15-11-21-9-5-7-13-28-21)22(25)29(19-24)14-10-20-8-4-6-12-27-20/h4-9,12-13,22H,10-11,14-19H2,1-3H3/t22-,24?,25+,26?/m1/s1
InChIKeyCOOPFEDXOLCPEU-QPUCXAADSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one with MolForge

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Related Compounds

1,7,9-trimethyl-3,5,12-tris(2-pyridin-2-ylethyl)-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane
CID 10530041
6-methyl-1-(2-pyridin-2-ylethyl)piperazine-2,5-dione
CID 64962332
5,5-diethyl-2-methyl-1-(2-pyridin-2-ylethyl)piperazine
CID 64933169
5-cyclopropyl-2-ethyl-5-methyl-1-(2-pyridin-2-ylethyl)piperazine
CID 64935480
1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 571854
(3R)-8-acetyl-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95875140
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
3-cyclopropyl-6-methyl-1-(2-pyridin-2-ylethyl)piperazine-2,5-dione
CID 64962391
[3-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-2-yl]methanol
CID 102788197
3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404
3-(2-pyridin-2-ylethyl)-2-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one
CID 5113911
8-propan-2-yl-9-(2-pyridin-2-ylethyl)-6,9-diazaspiro[4.5]decane
CID 64934328

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one?
The IUPAC name of (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one (CID 10621954) is (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one.
What is the SMILES notation for (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one?
The canonical SMILES for (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one is CC12CN(CCc3ccccn3)[C@@H]3N(CCc4ccccn4)C(=O)C(C)(C1)C[C@]3(C)C2.
What is the InChIKey of (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one?
The InChIKey is COOPFEDXOLCPEU-QPUCXAADSA-N. The full InChI is InChI=1S/C26H34N4O/c1-24-16-25(2)18-26(3,17-24)23(31)30(15-11-21-9-5-7-13-28-21)22(25)29(19-24)14-10-20-8-4-6-12-27-20/h4-9,12-13,22H,10-11,14-19H2,1-3H3/t22-,24?,25+,26?/m1/s1.
What are the key properties of (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one?
(1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one has a molecular weight of 418.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,9S)-1,7,9-trimethyl-3,5-bis(2-pyridin-2-ylethyl)-3,5-diazatricyclo[5.3.1.04,9]undecan-2-one is sourced from PubChem (CID 10621954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).