formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C21H28N4O6 — CID 171710927

IUPACformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(=O)[nH]3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H26N4O4.CH2O2/c1-12(25)21-9-17-14-8-13(16-5-3-7-19(27)24(16)17)10-23(11-14)20(28)15-4-2-6-18(26)22-15;2-1-3/h2,4,6,13-14,16-17H,3,5,7-11H2,1H3,(H,21,25)(H,22,26);1H,(H,2,3)/t13-,14+,16+,17+;/m1./s1
InChIKeyUEQDIMGOCAYMBS-SNJUGCGCSA-N
MW432.48 g/mol
LogP0.05
Rot. Bonds3

About formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 171710927) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID171710927
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nameformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(=O)[nH]3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H26N4O4.CH2O2/c1-12(25)21-9-17-14-8-13(16-5-3-7-19(27)24(16)17)10-23(11-14)20(28)15-4-2-6-18(26)22-15;2-1-3/h2,4,6,13-14,16-17H,3,5,7-11H2,1H3,(H,21,25)(H,22,26);1H,(H,2,3)/t13-,14+,16+,17+;/m1./s1
InChIKeyUEQDIMGOCAYMBS-SNJUGCGCSA-N
XLogP0.05
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 171710927) is formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.
What is the SMILES notation for formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The canonical SMILES for formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(=O)[nH]3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is UEQDIMGOCAYMBS-SNJUGCGCSA-N. The full InChI is InChI=1S/C20H26N4O4.CH2O2/c1-12(25)21-9-17-14-8-13(16-5-3-7-19(27)24(16)17)10-23(11-14)20(28)15-4-2-6-18(26)22-15;2-1-3/h2,4,6,13-14,16-17H,3,5,7-11H2,1H3,(H,21,25)(H,22,26);1H,(H,2,3)/t13-,14+,16+,17+;/m1./s1.
What are the key properties of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 432.48 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(6-oxo-1H-pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 171710927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).