(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

C24H30N4O4 — CID 171317014

IUPAC(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESO=C(Cn1ccnc1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C23H28N4O2.CH2O2/c28-22-8-4-7-20-18-12-19(21(27(20)22)11-17-5-2-1-3-6-17)14-26(13-18)23(29)15-25-10-9-24-16-25;2-1-3/h1-3,5-6,9-10,16,18-21H,4,7-8,11-15H2;1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyIJXLADKDVQSESB-DMTXAUIDSA-N
MW438.53 g/mol
LogP2.05
Rot. Bonds4

About (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid

(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (PubChem CID 171317014) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
PubChem CID171317014
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
SMILESO=C(Cn1ccnc1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21.O=CO
InChIInChI=1S/C23H28N4O2.CH2O2/c28-22-8-4-7-20-18-12-19(21(27(20)22)11-17-5-2-1-3-6-17)14-26(13-18)23(29)15-25-10-9-24-16-25;2-1-3/h1-3,5-6,9-10,16,18-21H,4,7-8,11-15H2;1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyIJXLADKDVQSESB-DMTXAUIDSA-N
XLogP2.05
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694602
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689883
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
(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317038
(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid (CID 171317014) is (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is O=C(Cn1ccnc1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)N1C(=O)CCC[C@@H]21.O=CO.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
The InChIKey is IJXLADKDVQSESB-DMTXAUIDSA-N. The full InChI is InChI=1S/C23H28N4O2.CH2O2/c28-22-8-4-7-20-18-12-19(21(27(20)22)11-17-5-2-1-3-6-17)14-26(13-18)23(29)15-25-10-9-24-16-25;2-1-3/h1-3,5-6,9-10,16,18-21H,4,7-8,11-15H2;1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid?
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid has a molecular weight of 438.53 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid is sourced from PubChem (CID 171317014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).