[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone

C22H26N4O — CID 110141755

IUPAC[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1ncccn1)[C@@H]3Cc1ccccc1
InChIInChI=1S/C22H26N4O/c1-22-14-16-17(13-15-7-3-2-4-8-15)26(19(22)10-5-9-18(22)25-16)21(27)20-23-11-6-12-24-20/h2-4,6-8,11-12,16-19,25H,5,9-10,13-14H2,1H3/t16-,17+,18-,19+,22-/m0/s1
InChIKeyCSMBTALQYHPSBQ-XTCYKFNRSA-N
MW362.48 g/mol
LogP2.83
Rot. Bonds3

About [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone

[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone (PubChem CID 110141755) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
PubChem CID110141755
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
SMILESC[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1ncccn1)[C@@H]3Cc1ccccc1
InChIInChI=1S/C22H26N4O/c1-22-14-16-17(13-15-7-3-2-4-8-15)26(19(22)10-5-9-18(22)25-16)21(27)20-23-11-6-12-24-20/h2-4,6-8,11-12,16-19,25H,5,9-10,13-14H2,1H3/t16-,17+,18-,19+,22-/m0/s1
InChIKeyCSMBTALQYHPSBQ-XTCYKFNRSA-N
XLogP2.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone (CID 110141755) is [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone is C[C@]12C[C@@H]3N[C@H]1CCC[C@H]2N(C(=O)c1ncccn1)[C@@H]3Cc1ccccc1.
What is the InChIKey of [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone?
The InChIKey is CSMBTALQYHPSBQ-XTCYKFNRSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22-14-16-17(13-15-7-3-2-4-8-15)26(19(22)10-5-9-18(22)25-16)21(27)20-23-11-6-12-24-20/h2-4,6-8,11-12,16-19,25H,5,9-10,13-14H2,1H3/t16-,17+,18-,19+,22-/m0/s1.
What are the key properties of [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone?
[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone has a molecular weight of 362.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 110141755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).