nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate

C17H15N3O5 — CID 163471099

IUPACnitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate
SMILESCC(=O)c1c2c(cn(C(=O)ON=O)c1=O)CC(c1ccncc1)CC2
InChIInChI=1S/C17H15N3O5/c1-10(21)15-14-3-2-12(11-4-6-18-7-5-11)8-13(14)9-20(16(15)22)17(23)25-19-24/h4-7,9,12H,2-3,8H2,1H3
InChIKeyBWPHPUBISKIXKN-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.38
Rot. Bonds3

About nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate

nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate (PubChem CID 163471099) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namenitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate
PubChem CID163471099
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namenitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate
SMILESCC(=O)c1c2c(cn(C(=O)ON=O)c1=O)CC(c1ccncc1)CC2
InChIInChI=1S/C17H15N3O5/c1-10(21)15-14-3-2-12(11-4-6-18-7-5-11)8-13(14)9-20(16(15)22)17(23)25-19-24/h4-7,9,12H,2-3,8H2,1H3
InChIKeyBWPHPUBISKIXKN-UHFFFAOYSA-N
XLogP2.38
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,4S)-2-ethylidene-4-pyridin-4-ylcyclohexan-1-one
CID 129407998
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
N-[1-(3-pyridin-4-ylpyrrolidin-1-yl)ethylidene]acetamide
CID 142185222
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 14209099
ethyl 2-oxo-5-pyridin-4-ylcyclohexane-1-carboxylate
CID 10198794
cis-(2R,4R)-2-[(1S)-1-hydroxyethyl]-4-pyridin-4-ylcyclohexan-1-one
CID 129407996
1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 110687261
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
5-pyridin-4-ylpyrrolidin-2-one
CID 130009175
methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56719177

Frequently Asked Questions

What is the IUPAC name of nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate (CID 163471099) is nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate is CC(=O)c1c2c(cn(C(=O)ON=O)c1=O)CC(c1ccncc1)CC2.
What is the InChIKey of nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is BWPHPUBISKIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-10(21)15-14-3-2-12(11-4-6-18-7-5-11)8-13(14)9-20(16(15)22)17(23)25-19-24/h4-7,9,12H,2-3,8H2,1H3.
What are the key properties of nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate?
nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 4-acetyl-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 163471099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).