(1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H23N5O — CID 42509552

IUPAC(1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccn3-c3ncccn3)N3CCC[C@@]123
InChIInChI=1S/C23H23N5O/c29-21-23-10-5-14-28(23)20(15-17(23)16-27(21)18-7-2-1-3-8-18)19-9-4-13-26(19)22-24-11-6-12-25-22/h1-4,6-9,11-13,17,20H,5,10,14-16H2/t17-,20-,23-/m0/s1
InChIKeyXCIQETAIZGHJJE-NYDSKATKSA-N
MW385.47 g/mol
LogP3.21
Rot. Bonds3

About (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42509552) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42509552
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name(1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESO=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccn3-c3ncccn3)N3CCC[C@@]123
InChIInChI=1S/C23H23N5O/c29-21-23-10-5-14-28(23)20(15-17(23)16-27(21)18-7-2-1-3-8-18)19-9-4-13-26(19)22-24-11-6-12-25-22/h1-4,6-9,11-13,17,20H,5,10,14-16H2/t17-,20-,23-/m0/s1
InChIKeyXCIQETAIZGHJJE-NYDSKATKSA-N
XLogP3.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42509552) is (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccn3-c3ncccn3)N3CCC[C@@]123.
What is the InChIKey of (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is XCIQETAIZGHJJE-NYDSKATKSA-N. The full InChI is InChI=1S/C23H23N5O/c29-21-23-10-5-14-28(23)20(15-17(23)16-27(21)18-7-2-1-3-8-18)19-9-4-13-26(19)22-24-11-6-12-25-22/h1-4,6-9,11-13,17,20H,5,10,14-16H2/t17-,20-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 385.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-phenyl-7-(1-pyrimidin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42509552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).