formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide

C23H30N6O4 — CID 171708930

IUPACformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)NC[C@H]1[C@H]2C[C@H](CN(c3ccncc3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C22H28N6O2.CH2O2/c29-21(15-27-10-2-7-25-27)24-12-20-17-11-16(19-3-1-4-22(30)28(19)20)13-26(14-17)18-5-8-23-9-6-18;2-1-3/h2,5-10,16-17,19-20H,1,3-4,11-15H2,(H,24,29);1H,(H,2,3)/t16-,17+,19+,20+;/m1./s1
InChIKeyVBGHJBMJTTYXGO-LRSPBMBHSA-N
MW454.53 g/mol
LogP1.00
Rot. Bonds5

About formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide

formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide (PubChem CID 171708930) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide
PubChem CID171708930
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Nameformic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)NC[C@H]1[C@H]2C[C@H](CN(c3ccncc3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C22H28N6O2.CH2O2/c29-21(15-27-10-2-7-25-27)24-12-20-17-11-16(19-3-1-4-22(30)28(19)20)13-26(14-17)18-5-8-23-9-6-18;2-1-3/h2,5-10,16-17,19-20H,1,3-4,11-15H2,(H,24,29);1H,(H,2,3)/t16-,17+,19+,20+;/m1./s1
InChIKeyVBGHJBMJTTYXGO-LRSPBMBHSA-N
XLogP1.00
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide with MolForge

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Related Compounds

N-[[(1R,2S,8R,9S)-11-(5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide;formic acid
CID 171329792
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
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
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;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
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
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
2-ethoxy-N-[[(1R,2S,8R,9S)-11-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide;formic acid
CID 171712072
(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
(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317302
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

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide (CID 171708930) is formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide is O=C(Cn1cccn1)NC[C@H]1[C@H]2C[C@H](CN(c3ccncc3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide?
The InChIKey is VBGHJBMJTTYXGO-LRSPBMBHSA-N. The full InChI is InChI=1S/C22H28N6O2.CH2O2/c29-21(15-27-10-2-7-25-27)24-12-20-17-11-16(19-3-1-4-22(30)28(19)20)13-26(14-17)18-5-8-23-9-6-18;2-1-3/h2,5-10,16-17,19-20H,1,3-4,11-15H2,(H,24,29);1H,(H,2,3)/t16-,17+,19+,20+;/m1./s1.
What are the key properties of formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide?
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide has a molecular weight of 454.53 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-pyridin-4-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 171708930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).