1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C21H19N5O3 — CID 133295953

IUPAC1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(c1ncccc1[N+](=O)[O-])C2
InChIInChI=1S/C21H19N5O3/c27-21(23-16-7-2-1-3-8-16)24-18-9-4-6-15-14-25(13-11-17(15)18)20-19(26(28)29)10-5-12-22-20/h1-10,12H,11,13-14H2,(H2,23,24,27)
InChIKeyDUFNKODMJYVJBQ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.20
Rot. Bonds4

About 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 133295953) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID133295953
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(c1ncccc1[N+](=O)[O-])C2
InChIInChI=1S/C21H19N5O3/c27-21(23-16-7-2-1-3-8-16)24-18-9-4-6-15-14-25(13-11-17(15)18)20-19(26(28)29)10-5-12-22-20/h1-10,12H,11,13-14H2,(H2,23,24,27)
InChIKeyDUFNKODMJYVJBQ-UHFFFAOYSA-N
XLogP4.20
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
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

1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 133295984
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295939
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334
1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295986
N-(2-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47293347
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 133295953) is 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc2c1CCN(c1ncccc1[N+](=O)[O-])C2.
What is the InChIKey of 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is DUFNKODMJYVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-21(23-16-7-2-1-3-8-16)24-18-9-4-6-15-14-25(13-11-17(15)18)20-19(26(28)29)10-5-12-22-20/h1-10,12H,11,13-14H2,(H2,23,24,27).
What are the key properties of 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 389.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 133295953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).