N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide

C19H24N4O3 — CID 98685769

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide
SMILESC[C@@H](NC(=O)CCn1ncc2ccc([N+](=O)[O-])cc21)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24N4O3/c1-12(17-9-13-2-3-14(17)8-13)21-19(24)6-7-22-18-10-16(23(25)26)5-4-15(18)11-20-22/h4-5,10-14,17H,2-3,6-9H2,1H3,(H,21,24)/t12-,13+,14+,17+/m1/s1
InChIKeyKJPZOXXJUKMLHR-FHIRATQRSA-N
MW356.43 g/mol
LogP3.28
Rot. Bonds6

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide (PubChem CID 98685769) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide
PubChem CID98685769
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide
SMILESC[C@@H](NC(=O)CCn1ncc2ccc([N+](=O)[O-])cc21)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24N4O3/c1-12(17-9-13-2-3-14(17)8-13)21-19(24)6-7-22-18-10-16(23(25)26)5-4-15(18)11-20-22/h4-5,10-14,17H,2-3,6-9H2,1H3,(H,21,24)/t12-,13+,14+,17+/m1/s1
InChIKeyKJPZOXXJUKMLHR-FHIRATQRSA-N
XLogP3.28
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4770962
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960266
N-[(1S)-2-methyl-1-phenylpropyl]-3-(6-nitroindazol-1-yl)propanamide
CID 51950729
N-[(1R)-2-methyl-1-phenylpropyl]-3-(6-nitroindazol-1-yl)propanamide
CID 51950730
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960418
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 98410308
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2369811
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 129376943
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 129375928

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide (CID 98685769) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide is C[C@@H](NC(=O)CCn1ncc2ccc([N+](=O)[O-])cc21)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide?
The InChIKey is KJPZOXXJUKMLHR-FHIRATQRSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12(17-9-13-2-3-14(17)8-13)21-19(24)6-7-22-18-10-16(23(25)26)5-4-15(18)11-20-22/h4-5,10-14,17H,2-3,6-9H2,1H3,(H,21,24)/t12-,13+,14+,17+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide has a molecular weight of 356.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(6-nitroindazol-1-yl)propanamide is sourced from PubChem (CID 98685769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).