3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone

C22H23N3O4 — CID 1423174

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C22H23N3O4/c26-21(17-7-3-9-20(13-17)25(28)29)23-11-4-8-19(15-23)22(27)24-12-10-16-5-1-2-6-18(16)14-24/h1-3,5-7,9,13,19H,4,8,10-12,14-15H2/t19-/m0/s1
InChIKeyGAQXBXLUKRCUHM-IBGZPJMESA-N
MW393.44 g/mol
LogP3.03
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone (PubChem CID 1423174) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
PubChem CID1423174
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C22H23N3O4/c26-21(17-7-3-9-20(13-17)25(28)29)23-11-4-8-19(15-23)22(27)24-12-10-16-5-1-2-6-18(16)14-24/h1-3,5-7,9,13,19H,4,8,10-12,14-15H2/t19-/m0/s1
InChIKeyGAQXBXLUKRCUHM-IBGZPJMESA-N
XLogP3.03
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
3,4-dihydro-1H-isoquinolin-2-yl-[1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 46515588
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]methanone
CID 32615042
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55794212
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone (CID 1423174) is 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone?
The InChIKey is GAQXBXLUKRCUHM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(17-7-3-9-20(13-17)25(28)29)23-11-4-8-19(15-23)22(27)24-12-10-16-5-1-2-6-18(16)14-24/h1-3,5-7,9,13,19H,4,8,10-12,14-15H2/t19-/m0/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone has a molecular weight of 393.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 1423174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).