4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one

C22H26N4O2 — CID 136866460

IUPAC4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCN1[C@@H]2CN(C(=O)c3cc(=O)[nH]c(-c4ccccc4)n3)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C22H26N4O2/c1-22-12-15-13-26(18(22)10-6-9-17(22)25(15)2)21(28)16-11-19(27)24-20(23-16)14-7-4-3-5-8-14/h3-5,7-8,11,15,17-18H,6,9-10,12-13H2,1-2H3,(H,23,24,27)/t15-,17-,18+,22-/m0/s1
InChIKeyLLZYDZZOTNLAOO-FCQWJQKHSA-N
MW378.48 g/mol
LogP2.52
Rot. Bonds2

About 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one

4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136866460) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID136866460
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCN1[C@@H]2CN(C(=O)c3cc(=O)[nH]c(-c4ccccc4)n3)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C22H26N4O2/c1-22-12-15-13-26(18(22)10-6-9-17(22)25(15)2)21(28)16-11-19(27)24-20(23-16)14-7-4-3-5-8-14/h3-5,7-8,11,15,17-18H,6,9-10,12-13H2,1-2H3,(H,23,24,27)/t15-,17-,18+,22-/m0/s1
InChIKeyLLZYDZZOTNLAOO-FCQWJQKHSA-N
XLogP2.52
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one (CID 136866460) is 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one is CN1[C@@H]2CN(C(=O)c3cc(=O)[nH]c(-c4ccccc4)n3)[C@@H]3CCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is LLZYDZZOTNLAOO-FCQWJQKHSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22-12-15-13-26(18(22)10-6-9-17(22)25(15)2)21(28)16-11-19(27)24-20(23-16)14-7-4-3-5-8-14/h3-5,7-8,11,15,17-18H,6,9-10,12-13H2,1-2H3,(H,23,24,27)/t15-,17-,18+,22-/m0/s1.
What are the key properties of 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 378.48 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecane-3-carbonyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136866460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).