[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H28N6O4 — CID 169003821

IUPAC[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C23H28N6O4/c30-23(28-8-3-17-1-2-20(29(31)32)13-19(17)15-28)18-4-6-26(7-5-18)21-14-22(25-16-24-21)27-9-11-33-12-10-27/h1-2,13-14,16,18H,3-12,15H2
InChIKeyQQPILQGZLWSVQN-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.02
Rot. Bonds4

About [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 169003821) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID169003821
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C23H28N6O4/c30-23(28-8-3-17-1-2-20(29(31)32)13-19(17)15-28)18-4-6-26(7-5-18)21-14-22(25-16-24-21)27-9-11-33-12-10-27/h1-2,13-14,16,18H,3-12,15H2
InChIKeyQQPILQGZLWSVQN-UHFFFAOYSA-N
XLogP2.02
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003827
(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003840
(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003833
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 53170415
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16944197
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520409
oxan-4-yl-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343062
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
8-methyl-7-(7-nitro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(oxan-4-yl)-7,8-dihydro-5H-imidazo[1,5-a]quinoxalin-4-one
CID 163649660
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816

Frequently Asked Questions

What is the IUPAC name of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 169003821) is [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is QQPILQGZLWSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-23(28-8-3-17-1-2-20(29(31)32)13-19(17)15-28)18-4-6-26(7-5-18)21-14-22(25-16-24-21)27-9-11-33-12-10-27/h1-2,13-14,16,18H,3-12,15H2.
What are the key properties of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 452.52 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 169003821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).