formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

C25H31N5O5 — CID 171338962

IUPACformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-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)c3[nH]cnc3-c3ccccc3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C24H29N5O3.CH2O2/c1-15(30)25-11-20-18-10-17(19-8-5-9-21(31)29(19)20)12-28(13-18)24(32)23-22(26-14-27-23)16-6-3-2-4-7-16;2-1-3/h2-4,6-7,14,17-20H,5,8-13H2,1H3,(H,25,30)(H,26,27);1H,(H,2,3)/t17-,18+,19+,20+;/m1./s1
InChIKeyBTKJFFGTIHUUMJ-TVHQMXCISA-N
MW481.55 g/mol
LogP1.76
Rot. Bonds4

About formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide

formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (PubChem CID 171338962) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-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-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
PubChem CID171338962
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nameformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-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)c3[nH]cnc3-c3ccccc3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C24H29N5O3.CH2O2/c1-15(30)25-11-20-18-10-17(19-8-5-9-21(31)29(19)20)12-28(13-18)24(32)23-22(26-14-27-23)16-6-3-2-4-7-16;2-1-3/h2-4,6-7,14,17-20H,5,8-13H2,1H3,(H,25,30)(H,26,27);1H,(H,2,3)/t17-,18+,19+,20+;/m1./s1
InChIKeyBTKJFFGTIHUUMJ-TVHQMXCISA-N
XLogP1.76
TPSA135.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.76
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-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide with MolForge

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Related Compounds

formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(3-phenylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171329859
N-[[(1R,2S,8R,9S)-11-(3-hydroxypyridine-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169421320
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034
formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methylpyrazol-3-yl)propanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171339685
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171707502
methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
CID 169420339
(1R,2S,8S,9S)-11-(2-butoxybenzoyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598772
6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 169417722
N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169413181
N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169422365
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(6-methoxypyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171707373
(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-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-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide (CID 171338962) is formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-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-(4-phenyl-1H-imidazole-5-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-(4-phenyl-1H-imidazole-5-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)c3[nH]cnc3-c3ccccc3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
The InChIKey is BTKJFFGTIHUUMJ-TVHQMXCISA-N. The full InChI is InChI=1S/C24H29N5O3.CH2O2/c1-15(30)25-11-20-18-10-17(19-8-5-9-21(31)29(19)20)12-28(13-18)24(32)23-22(26-14-27-23)16-6-3-2-4-7-16;2-1-3/h2-4,6-7,14,17-20H,5,8-13H2,1H3,(H,25,30)(H,26,27);1H,(H,2,3)/t17-,18+,19+,20+;/m1./s1.
What are the key properties of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide?
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide has a molecular weight of 481.55 g/mol, XLogP of 1.76, 4 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-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide is sourced from PubChem (CID 171338962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).