1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C20H25N3O4 — CID 165421782

IUPAC1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1N1CCC(=O)NC1=O
InChIInChI=1S/C20H25N3O4/c1-2-20(12-24)11-13-7-8-16(20)23(13)18(26)14-5-3-4-6-15(14)22-10-9-17(25)21-19(22)27/h3-6,13,16,24H,2,7-12H2,1H3,(H,21,25,27)/t13-,16+,20-/m1/s1
InChIKeyYYKNVPHPIPLJIP-JOTOCRJQSA-N
MW371.44 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 165421782) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID165421782
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1N1CCC(=O)NC1=O
InChIInChI=1S/C20H25N3O4/c1-2-20(12-24)11-13-7-8-16(20)23(13)18(26)14-5-3-4-6-15(14)22-10-9-17(25)21-19(22)27/h3-6,13,16,24H,2,7-12H2,1H3,(H,21,25,27)/t13-,16+,20-/m1/s1
InChIKeyYYKNVPHPIPLJIP-JOTOCRJQSA-N
XLogP1.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 165421782) is 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1ccccc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is YYKNVPHPIPLJIP-JOTOCRJQSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-2-20(12-24)11-13-7-8-16(20)23(13)18(26)14-5-3-4-6-15(14)22-10-9-17(25)21-19(22)27/h3-6,13,16,24H,2,7-12H2,1H3,(H,21,25,27)/t13-,16+,20-/m1/s1.
What are the key properties of 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 165421782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).