N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

C19H22N4O4 — CID 129375928

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H22N4O4/c1-11(15-7-12-2-3-13(15)6-12)21-18(24)9-22-10-20-17-5-4-14(23(26)27)8-16(17)19(22)25/h4-5,8,10-13,15H,2-3,6-7,9H2,1H3,(H,21,24)/t11-,12-,13-,15+/m0/s1
InChIKeyJIHYUZJYLVGWRX-PWNZVWSESA-N
MW370.41 g/mol
LogP2.25
Rot. Bonds5

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 129375928) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID129375928
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H22N4O4/c1-11(15-7-12-2-3-13(15)6-12)21-18(24)9-22-10-20-17-5-4-14(23(26)27)8-16(17)19(22)25/h4-5,8,10-13,15H,2-3,6-7,9H2,1H3,(H,21,24)/t11-,12-,13-,15+/m0/s1
InChIKeyJIHYUZJYLVGWRX-PWNZVWSESA-N
XLogP2.25
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
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-[(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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 6942655
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 112770420
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
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-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227243

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (CID 129375928) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is C[C@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is JIHYUZJYLVGWRX-PWNZVWSESA-N. The full InChI is InChI=1S/C19H22N4O4/c1-11(15-7-12-2-3-13(15)6-12)21-18(24)9-22-10-20-17-5-4-14(23(26)27)8-16(17)19(22)25/h4-5,8,10-13,15H,2-3,6-7,9H2,1H3,(H,21,24)/t11-,12-,13-,15+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 370.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 129375928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).