1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol

C21H22N4O3 — CID 133351321

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
SMILESO=[N+]([O-])c1ccc2nc(NCC(O)CN3CCc4ccccc4C3)ccc2c1
InChIInChI=1S/C21H22N4O3/c26-19(14-24-10-9-15-3-1-2-4-17(15)13-24)12-22-21-8-5-16-11-18(25(27)28)6-7-20(16)23-21/h1-8,11,19,26H,9-10,12-14H2,(H,22,23)
InChIKeyUSAOIDATJRGUQP-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.97
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol (PubChem CID 133351321) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
PubChem CID133351321
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
SMILESO=[N+]([O-])c1ccc2nc(NCC(O)CN3CCc4ccccc4C3)ccc2c1
InChIInChI=1S/C21H22N4O3/c26-19(14-24-10-9-15-3-1-2-4-17(15)13-24)12-22-21-8-5-16-11-18(25(27)28)6-7-20(16)23-21/h1-8,11,19,26H,9-10,12-14H2,(H,22,23)
InChIKeyUSAOIDATJRGUQP-UHFFFAOYSA-N
XLogP2.97
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
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'}

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol with MolForge

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Related Compounds

N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-6-nitroquinolin-2-amine
CID 97221261
6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
CID 11619309
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
CID 133351262
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 47073574
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitro-4-piperidin-1-ylsulfonylanilino)propan-2-ol
CID 55627077
6-nitro-N-(1-piperidin-1-ylpropan-2-yl)quinolin-2-amine
CID 133273649
2-[4-[[(6-nitroquinolin-2-yl)amino]methyl]piperidin-1-yl]ethanol
CID 133281367
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol (CID 133351321) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol is O=[N+]([O-])c1ccc2nc(NCC(O)CN3CCc4ccccc4C3)ccc2c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol?
The InChIKey is USAOIDATJRGUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-19(14-24-10-9-15-3-1-2-4-17(15)13-24)12-22-21-8-5-16-11-18(25(27)28)6-7-20(16)23-21/h1-8,11,19,26H,9-10,12-14H2,(H,22,23).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol has a molecular weight of 378.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol is sourced from PubChem (CID 133351321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).