[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H17Cl3N4O4 — CID 177026253

IUPAC[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CN(c2cncc([N+](=O)[O-])c2Cl)CCO1)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C19H17Cl3N4O4/c20-12-5-11-1-2-25(9-13(11)14(21)6-12)19(27)17-10-24(3-4-30-17)15-7-23-8-16(18(15)22)26(28)29/h5-8,17H,1-4,9-10H2
InChIKeyXUGYQQAEYJEUTE-UHFFFAOYSA-N
MW471.73 g/mol
LogP3.74
Rot. Bonds3

About [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 177026253) has the molecular formula C19H17Cl3N4O4 and a molecular weight of 471.73 g/mol. Its IUPAC name is [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID177026253
Molecular FormulaC19H17Cl3N4O4
Molecular Weight471.73 g/mol
Exact Mass470.03
IUPAC Name[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CN(c2cncc([N+](=O)[O-])c2Cl)CCO1)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C19H17Cl3N4O4/c20-12-5-11-1-2-25(9-13(11)14(21)6-12)19(27)17-10-24(3-4-30-17)15-7-23-8-16(18(15)22)26(28)29/h5-8,17H,1-4,9-10H2
InChIKeyXUGYQQAEYJEUTE-UHFFFAOYSA-N
XLogP3.74
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 53.74
H-Bond Donors ≤ 50
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'}

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Related Compounds

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-2-ylmethanone
CID 119813557
2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone
CID 177026250
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149
3-[2-(pyrrolidine-1-carbonyl)morpholin-4-yl]pyridine-4-carbonitrile
CID 155800062
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97007021
[4-(5-chloropyrimidin-2-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155799926
5-chloro-4-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-1H-pyridazin-6-one
CID 71922962
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
4-(3-chloro-5-nitro-4-pyridinyl)-2-(methoxymethyl)morpholine
CID 122140967
[4-(3,5-dichloro-2-pyridinyl)morpholin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163347989
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 177026253) is [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CN(c2cncc([N+](=O)[O-])c2Cl)CCO1)N1CCc2cc(Cl)cc(Cl)c2C1.
What is the InChIKey of [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XUGYQQAEYJEUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O4/c20-12-5-11-1-2-25(9-13(11)14(21)6-12)19(27)17-10-24(3-4-30-17)15-7-23-8-16(18(15)22)26(28)29/h5-8,17H,1-4,9-10H2.
What are the key properties of [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 471.73 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-5-nitro-3-pyridinyl)morpholin-2-yl]-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 177026253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).