(1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H31N3O3 — CID 164688724

IUPAC(1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(=O)[nH]c3CC)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31N3O3/c1-3-6-18-14-11-15(19-7-5-8-21(27)25(18)19)13-24(12-14)22(28)16-9-10-20(26)23-17(16)4-2/h9-10,14-15,18-19H,3-8,11-13H2,1-2H3,(H,23,26)/t14-,15+,18-,19-/m0/s1
InChIKeyBEURIVXJXAHWDD-QXGSTGNESA-N
MW385.51 g/mol
LogP2.58
Rot. Bonds4

About (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164688724) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164688724
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(=O)[nH]c3CC)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H31N3O3/c1-3-6-18-14-11-15(19-7-5-8-21(27)25(18)19)13-24(12-14)22(28)16-9-10-20(26)23-17(16)4-2/h9-10,14-15,18-19H,3-8,11-13H2,1-2H3,(H,23,26)/t14-,15+,18-,19-/m0/s1
InChIKeyBEURIVXJXAHWDD-QXGSTGNESA-N
XLogP2.58
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164688724) is (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(=O)[nH]c3CC)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is BEURIVXJXAHWDD-QXGSTGNESA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-6-18-14-11-15(19-7-5-8-21(27)25(18)19)13-24(12-14)22(28)16-9-10-20(26)23-17(16)4-2/h9-10,14-15,18-19H,3-8,11-13H2,1-2H3,(H,23,26)/t14-,15+,18-,19-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 385.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164688724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).