(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone

C20H20ClN3O4 — CID 57445277

IUPAC(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C20H20ClN3O4/c21-16-2-1-15-13-23(6-5-14(15)11-16)20(25)18-12-17(24(26)27)3-4-19(18)22-7-9-28-10-8-22/h1-4,11-12H,5-10,13H2
InChIKeyUEKMQEQKNKKUIL-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.28
Rot. Bonds3

About (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone

(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 57445277) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID57445277
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C20H20ClN3O4/c21-16-2-1-15-13-23(6-5-14(15)11-16)20(25)18-12-17(24(26)27)3-4-19(18)22-7-9-28-10-8-22/h1-4,11-12H,5-10,13H2
InChIKeyUEKMQEQKNKKUIL-UHFFFAOYSA-N
XLogP3.28
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963255
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 57445277) is (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCc2cc(Cl)ccc2C1.
What is the InChIKey of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is UEKMQEQKNKKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-16-2-1-15-13-23(6-5-14(15)11-16)20(25)18-12-17(24(26)27)3-4-19(18)22-7-9-28-10-8-22/h1-4,11-12H,5-10,13H2.
What are the key properties of (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 401.85 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 57445277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).