N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid

C23H30N4O4 — CID 171711702

IUPACN-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid
SMILESCCN1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)CCc1cccnc1)n1c2cccc1=O.O=CO
InChIInChI=1S/C22H28N4O2.CH2O2/c1-2-25-14-17-11-18(15-25)20(26-19(17)6-3-7-22(26)28)13-24-21(27)9-8-16-5-4-10-23-12-16;2-1-3/h3-7,10,12,17-18,20H,2,8-9,11,13-15H2,1H3,(H,24,27);1H,(H,2,3)/t17-,18+,20+;/m1./s1
InChIKeyQEBZDKVIIGKCJS-GWCBTUNRSA-N
MW426.52 g/mol
LogP1.67
Rot. Bonds6

About N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid

N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid (PubChem CID 171711702) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid
PubChem CID171711702
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid
SMILESCCN1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)CCc1cccnc1)n1c2cccc1=O.O=CO
InChIInChI=1S/C22H28N4O2.CH2O2/c1-2-25-14-17-11-18(15-25)20(26-19(17)6-3-7-22(26)28)13-24-21(27)9-8-16-5-4-10-23-12-16;2-1-3/h3-7,10,12,17-18,20H,2,8-9,11,13-15H2,1H3,(H,24,27);1H,(H,2,3)/t17-,18+,20+;/m1./s1
InChIKeyQEBZDKVIIGKCJS-GWCBTUNRSA-N
XLogP1.67
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid with MolForge

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Related Compounds

N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169415385
N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-pyridin-3-ylpropanamide
CID 131942617
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
N-(2-ethylbutyl)-3-pyridin-3-ylpropanamide
CID 115612776
N-[(2S)-3-methyl-1-oxobutan-2-yl]-3-pyridin-3-ylpropanamide
CID 18396525
N-prop-2-enyl-3-pyridin-3-ylpropanamide
CID 60667734
N-[[(1R,8R,9S)-11-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169414572
3-phenyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propanamide
CID 16895855
N-(morpholin-2-ylmethyl)-3-pyridin-3-ylpropanamide
CID 115323825
6-oxo-N-[(1S,3R)-3-[(3-pyridin-3-ylpropanoylamino)methyl]cyclohexyl]-1H-pyrazine-3-carboxamide
CID 146041492
N-ethoxy-3-pyridin-3-ylpropanamide
CID 60717875
N-(2-methylprop-1-enyl)-3-pyridin-3-ylpropanamide
CID 177435209

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid?
The IUPAC name of N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid (CID 171711702) is N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid.
What is the SMILES notation for N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid?
The canonical SMILES for N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid is CCN1C[C@H]2C[C@@H](C1)[C@H](CNC(=O)CCc1cccnc1)n1c2cccc1=O.O=CO.
What is the InChIKey of N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid?
The InChIKey is QEBZDKVIIGKCJS-GWCBTUNRSA-N. The full InChI is InChI=1S/C22H28N4O2.CH2O2/c1-2-25-14-17-11-18(15-25)20(26-19(17)6-3-7-22(26)28)13-24-21(27)9-8-16-5-4-10-23-12-16;2-1-3/h3-7,10,12,17-18,20H,2,8-9,11,13-15H2,1H3,(H,24,27);1H,(H,2,3)/t17-,18+,20+;/m1./s1.
What are the key properties of N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid?
N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid has a molecular weight of 426.52 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid is sourced from PubChem (CID 171711702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).