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

C21H30N4O3 — CID 169412519

IUPAC(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H30N4O3/c1-22(2)13-18-16-10-15(17-6-5-8-20(27)25(17)18)11-24(12-16)21(28)14-23-9-4-3-7-19(23)26/h3-4,7,9,15-18H,5-6,8,10-14H2,1-2H3/t15-,16+,17+,18+/m1/s1
InChIKeyWQZSEAJCRWTZNG-OWSLCNJRSA-N
MW386.50 g/mol
LogP0.64
Rot. Bonds4

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

(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 169412519) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID169412519
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H30N4O3/c1-22(2)13-18-16-10-15(17-6-5-8-20(27)25(17)18)11-24(12-16)21(28)14-23-9-4-3-7-19(23)26/h3-4,7,9,15-18H,5-6,8,10-14H2,1-2H3/t15-,16+,17+,18+/m1/s1
InChIKeyWQZSEAJCRWTZNG-OWSLCNJRSA-N
XLogP0.64
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-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,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 169412519) is (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CN(C)C[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,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is WQZSEAJCRWTZNG-OWSLCNJRSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-22(2)13-18-16-10-15(17-6-5-8-20(27)25(17)18)11-24(12-16)21(28)14-23-9-4-3-7-19(23)26/h3-4,7,9,15-18H,5-6,8,10-14H2,1-2H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 386.50 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 169412519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).