(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H32N4O3 — CID 169418339

IUPAC(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)c(=O)n1C
InChIInChI=1S/C22H32N4O3/c1-14-8-9-17(21(28)24(14)4)22(29)25-11-15-10-16(12-25)19(13-23(2)3)26-18(15)6-5-7-20(26)27/h8-9,15-16,18-19H,5-7,10-13H2,1-4H3/t15-,16+,18+,19+/m1/s1
InChIKeyKWFPMZVSSWAKNU-NEPXVJNWSA-N
MW400.52 g/mol
LogP1.10
Rot. Bonds3

About (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 169418339) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID169418339
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)c(=O)n1C
InChIInChI=1S/C22H32N4O3/c1-14-8-9-17(21(28)24(14)4)22(29)25-11-15-10-16(12-25)19(13-23(2)3)26-18(15)6-5-7-20(26)27/h8-9,15-16,18-19H,5-7,10-13H2,1-4H3/t15-,16+,18+,19+/m1/s1
InChIKeyKWFPMZVSSWAKNU-NEPXVJNWSA-N
XLogP1.10
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-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-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 169418339) is (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-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-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)c(=O)n1C.
What is the InChIKey of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is KWFPMZVSSWAKNU-NEPXVJNWSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14-8-9-17(21(28)24(14)4)22(29)25-11-15-10-16(12-25)19(13-23(2)3)26-18(15)6-5-7-20(26)27/h8-9,15-16,18-19H,5-7,10-13H2,1-4H3/t15-,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 400.52 g/mol, XLogP of 1.10, 3 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-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 169418339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).