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

C24H31N3O5 — CID 171329859

IUPACformic 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
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)C=Cc3ccccc3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C23H29N3O3.CH2O2/c1-16(27)24-13-21-19-12-18(20-8-5-9-23(29)26(20)21)14-25(15-19)22(28)11-10-17-6-3-2-4-7-17;2-1-3/h2-4,6-7,10-11,18-21H,5,8-9,12-15H2,1H3,(H,24,27);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyKWSLHLUVIZCTRY-DMTXAUIDSA-N
MW441.53 g/mol
LogP1.76
Rot. Bonds4

About 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

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 (PubChem CID 171329859) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic 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
PubChem CID171329859
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nameformic 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
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)C=Cc3ccccc3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C23H29N3O3.CH2O2/c1-16(27)24-13-21-19-12-18(20-8-5-9-23(29)26(20)21)14-25(15-19)22(28)11-10-17-6-3-2-4-7-17;2-1-3/h2-4,6-7,10-11,18-21H,5,8-9,12-15H2,1H3,(H,24,27);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1
InChIKeyKWSLHLUVIZCTRY-DMTXAUIDSA-N
XLogP1.76
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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-(3-cyano-6-propan-2-yl-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169414547
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)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169419720
(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
formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide
CID 171708028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(C(=O)C=Cc3ccccc3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of 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?
The InChIKey is KWSLHLUVIZCTRY-DMTXAUIDSA-N. The full InChI is InChI=1S/C23H29N3O3.CH2O2/c1-16(27)24-13-21-19-12-18(20-8-5-9-23(29)26(20)21)14-25(15-19)22(28)11-10-17-6-3-2-4-7-17;2-1-3/h2-4,6-7,10-11,18-21H,5,8-9,12-15H2,1H3,(H,24,27);1H,(H,2,3)/t18-,19+,20+,21+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 441.53 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).