3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone

C22H25N3O3 — CID 1423796

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O3/c26-22(24-13-11-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-9-21(10-8-17)25(27)28/h1-2,4-5,7-10,20H,3,6,11-16H2/t20-/m1/s1
InChIKeyASGGCBLDECQSFA-HXUWFJFHSA-N
MW379.46 g/mol
LogP3.39
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone (PubChem CID 1423796) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
PubChem CID1423796
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O3/c26-22(24-13-11-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-9-21(10-8-17)25(27)28/h1-2,4-5,7-10,20H,3,6,11-16H2/t20-/m1/s1
InChIKeyASGGCBLDECQSFA-HXUWFJFHSA-N
XLogP3.39
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.39
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'}

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4871852
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3747490
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 1400992
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3751889
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 7344831
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
CID 1423174
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 2930889
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone (CID 1423796) is 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone is O=C([C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is ASGGCBLDECQSFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-22(24-13-11-18-4-1-2-5-19(18)16-24)20-6-3-12-23(15-20)14-17-7-9-21(10-8-17)25(27)28/h1-2,4-5,7-10,20H,3,6,11-16H2/t20-/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 3.39, 4 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-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 1423796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).