(1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H29N3O3 — CID 164688934

IUPAC(1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-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)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H29N3O3/c1-2-6-17-15-11-16(18-7-5-9-20(26)24(17)18)13-23(12-15)21(27)14-22-10-4-3-8-19(22)25/h3-4,8,10,15-18H,2,5-7,9,11-14H2,1H3/t15-,16+,17-,18-/m0/s1
InChIKeyLRBAQOPIWWVYMB-MHORFTMASA-N
MW371.48 g/mol
LogP1.88
Rot. Bonds4

About (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164688934) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164688934
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-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)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H29N3O3/c1-2-6-17-15-11-16(18-7-5-9-20(26)24(17)18)13-23(12-15)21(27)14-22-10-4-3-8-19(22)25/h3-4,8,10,15-18H,2,5-7,9,11-14H2,1H3/t15-,16+,17-,18-/m0/s1
InChIKeyLRBAQOPIWWVYMB-MHORFTMASA-N
XLogP1.88
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164688934) is (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-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-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-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)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is LRBAQOPIWWVYMB-MHORFTMASA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-6-17-15-11-16(18-7-5-9-20(26)24(17)18)13-23(12-15)21(27)14-22-10-4-3-8-19(22)25/h3-4,8,10,15-18H,2,5-7,9,11-14H2,1H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 371.48 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164688934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).