(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;formic acid

C23H34N4O5 — CID 171709836

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;formic acid
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)c(=O)n1C.O=CO
InChIInChI=1S/C22H32N4O3.CH2O2/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;2-1-3/h8-9,15-16,18-19H,5-7,10-13H2,1-4H3;1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1
InChIKeyNTMDHONKTZFELI-JNDCXILUSA-N
MW446.55 g/mol
LogP0.80
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;formic acid

(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;formic acid (PubChem CID 171709836) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 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;formic acid.

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;formic acid
PubChem CID171709836
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
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;formic acid
SMILESCc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](CN(C)C)N2C(=O)CCC[C@@H]32)c(=O)n1C.O=CO
InChIInChI=1S/C22H32N4O3.CH2O2/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;2-1-3/h8-9,15-16,18-19H,5-7,10-13H2,1-4H3;1H,(H,2,3)/t15-,16+,18+,19+;/m1./s1
InChIKeyNTMDHONKTZFELI-JNDCXILUSA-N
XLogP0.80
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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;formic acid?
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;formic acid (CID 171709836) 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;formic acid.
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;formic acid?
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;formic acid 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.O=CO.
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;formic acid?
The InChIKey is NTMDHONKTZFELI-JNDCXILUSA-N. The full InChI is InChI=1S/C22H32N4O3.CH2O2/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;2-1-3/h8-9,15-16,18-19H,5-7,10-13H2,1-4H3;1H,(H,2,3)/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;formic acid?
(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;formic acid has a molecular weight of 446.55 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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;formic acid is sourced from PubChem (CID 171709836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).