formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C22H30N4O6 — CID 171710801

IUPACformic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-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)c3cc(C)[nH]c(=O)c3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C21H28N4O4.CH2O2/c1-12-6-14(8-19(27)23-12)21(29)24-10-15-7-16(11-24)18(9-22-13(2)26)25-17(15)4-3-5-20(25)28;2-1-3/h6,8,15-18H,3-5,7,9-11H2,1-2H3,(H,22,26)(H,23,27);1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyNPLFJUVGHNBZBE-BTHRPWOVSA-N
MW446.50 g/mol
LogP0.36
Rot. Bonds3

About formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 171710801) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID171710801
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Nameformic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-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)c3cc(C)[nH]c(=O)c3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C21H28N4O4.CH2O2/c1-12-6-14(8-19(27)23-12)21(29)24-10-15-7-16(11-24)18(9-22-13(2)26)25-17(15)4-3-5-20(25)28;2-1-3/h6,8,15-18H,3-5,7,9-11H2,1-2H3,(H,22,26)(H,23,27);1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1
InChIKeyNPLFJUVGHNBZBE-BTHRPWOVSA-N
XLogP0.36
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 171710801) is formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-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)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The canonical SMILES for formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-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)c3cc(C)[nH]c(=O)c3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is NPLFJUVGHNBZBE-BTHRPWOVSA-N. The full InChI is InChI=1S/C21H28N4O4.CH2O2/c1-12-6-14(8-19(27)23-12)21(29)24-10-15-7-16(11-24)18(9-22-13(2)26)25-17(15)4-3-5-20(25)28;2-1-3/h6,8,15-18H,3-5,7,9-11H2,1-2H3,(H,22,26)(H,23,27);1H,(H,2,3)/t15-,16+,17+,18+;/m1./s1.
What are the key properties of formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
formic acid;N-[[(1R,2S,8R,9S)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 446.50 g/mol, XLogP of 0.36, 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)-11-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 171710801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).