3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone

C22H26N4O4 — CID 2990925

IUPAC3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1)N1CCCc2ccccc21
InChIInChI=1S/C22H26N4O4/c27-15-14-23-10-12-24(13-11-23)21-8-7-18(26(29)30)16-19(21)22(28)25-9-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-8,16,27H,3,5,9-15H2
InChIKeyKWUMKTBLYJTVCO-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.30
Rot. Bonds5

About 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone (PubChem CID 2990925) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
PubChem CID2990925
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1)N1CCCc2ccccc21
InChIInChI=1S/C22H26N4O4/c27-15-14-23-10-12-24(13-11-23)21-8-7-18(26(29)30)16-19(21)22(28)25-9-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-8,16,27H,3,5,9-15H2
InChIKeyKWUMKTBLYJTVCO-UHFFFAOYSA-N
XLogP2.30
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitro-N-phenylbenzamide
CID 2960520
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 133309405
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone (CID 2990925) is 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCN(CCO)CC1)N1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone?
The InChIKey is KWUMKTBLYJTVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-15-14-23-10-12-24(13-11-23)21-8-7-18(26(29)30)16-19(21)22(28)25-9-3-5-17-4-1-2-6-20(17)25/h1-2,4,6-8,16,27H,3,5,9-15H2.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone has a molecular weight of 410.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone is sourced from PubChem (CID 2990925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).