N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide

C20H25N3O2 — CID 98784775

IUPACN-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide
SMILESO=C(CCn1ncc(=O)c2ccccc21)NCC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H25N3O2/c24-19-13-22-23(18-4-2-1-3-17(18)19)10-8-20(25)21-9-7-16-12-14-5-6-15(16)11-14/h1-4,13-16H,5-12H2,(H,21,25)/t14-,15-,16-/m0/s1
InChIKeyIXASCTCQJPAGOC-JYJNAYRXSA-N
MW339.44 g/mol
LogP2.73
Rot. Bonds6

About N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide

N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide (PubChem CID 98784775) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide
PubChem CID98784775
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide
SMILESO=C(CCn1ncc(=O)c2ccccc21)NCC[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H25N3O2/c24-19-13-22-23(18-4-2-1-3-17(18)19)10-8-20(25)21-9-7-16-12-14-5-6-15(16)11-14/h1-4,13-16H,5-12H2,(H,21,25)/t14-,15-,16-/m0/s1
InChIKeyIXASCTCQJPAGOC-JYJNAYRXSA-N
XLogP2.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-oxan-3-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 94632802
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
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N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 137199377
3-(4-oxocinnolin-1-yl)-N-propan-2-ylpropanamide
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N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(4-oxocinnolin-1-yl)propanamide
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3-(4-oxocinnolin-1-yl)propanamide
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1-[3-[(2S)-2-cyclopentylpyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
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1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9489683
3-(4-oxocinnolin-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 51265428
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71893269
2-(1,2-benzoxazol-3-yl)-N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
The IUPAC name of N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide (CID 98784775) is N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide.
What is the SMILES notation for N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
The canonical SMILES for N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide is O=C(CCn1ncc(=O)c2ccccc21)NCC[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
The InChIKey is IXASCTCQJPAGOC-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-19-13-22-23(18-4-2-1-3-17(18)19)10-8-20(25)21-9-7-16-12-14-5-6-15(16)11-14/h1-4,13-16H,5-12H2,(H,21,25)/t14-,15-,16-/m0/s1.
What are the key properties of N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide has a molecular weight of 339.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-oxocinnolin-1-yl)propanamide is sourced from PubChem (CID 98784775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).