(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;formic acid

C22H32N4O5 — CID 171711757

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;formic acid
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C21H30N4O3.CH2O2/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;2-1-3/h3-4,7,9,15-18H,5-6,8,10-14H2,1-2H3;1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyJCFYEEWOUCIOBR-BTHRPWOVSA-N
MW432.52 g/mol
LogP0.34
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;formic acid

(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;formic acid (PubChem CID 171711757) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 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;formic acid.

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;formic acid
PubChem CID171711757
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
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;formic acid
SMILESCN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C21H30N4O3.CH2O2/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;2-1-3/h3-4,7,9,15-18H,5-6,8,10-14H2,1-2H3;1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyJCFYEEWOUCIOBR-BTHRPWOVSA-N
XLogP0.34
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 50.34
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-[2-(2-oxo-1-pyridinyl)acetyl]-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-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 171711757) 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;formic acid.
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;formic acid?
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;formic acid is CN(C)C[C@H]1[C@H]2C[C@H](CN(C(=O)Cn3ccccc3=O)C2)[C@@H]2CCCC(=O)N21.O=CO.
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;formic acid?
The InChIKey is JCFYEEWOUCIOBR-BTHRPWOVSA-N. The full InChI is InChI=1S/C21H30N4O3.CH2O2/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;2-1-3/h3-4,7,9,15-18H,5-6,8,10-14H2,1-2H3;1H,(H,2,3)/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;formic acid?
(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;formic acid has a molecular weight of 432.52 g/mol, XLogP of 0.34, 4 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-[2-(2-oxo-1-pyridinyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 171711757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).