9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one

C23H22N6O5 — CID 118926683

IUPAC9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one
SMILESO=c1[nH]c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2c2cc(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C23H22N6O5/c30-20-12-16-17(11-19(20)29(32)33)22(31)26-18-13-24-23(27-21(16)18)25-14-3-5-15(6-4-14)34-10-9-28-7-1-2-8-28/h3-6,11-13,30H,1-2,7-10H2,(H,26,31)(H,24,25,27)
InChIKeyCKJDWWYWPGULDY-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.30
Rot. Bonds7

About 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one

9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one (PubChem CID 118926683) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one
PubChem CID118926683
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one
SMILESO=c1[nH]c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2c2cc(O)c([N+](=O)[O-])cc12
InChIInChI=1S/C23H22N6O5/c30-20-12-16-17(11-19(20)29(32)33)22(31)26-18-13-24-23(27-21(16)18)25-14-3-5-15(6-4-14)34-10-9-28-7-1-2-8-28/h3-6,11-13,30H,1-2,7-10H2,(H,26,31)(H,24,25,27)
InChIKeyCKJDWWYWPGULDY-UHFFFAOYSA-N
XLogP3.30
TPSA146.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
3,8-bis[2-(azetidin-1-yl)ethoxy]-5H-phenanthridin-6-one
CID 57439766
2-nitro-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 141275172
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
CID 11620222
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
2-[4-[4-(2-pyrrolidin-1-ylethoxy)anilino]quinazolin-2-yl]phenol
CID 137304471
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one (CID 118926683) is 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one is O=c1[nH]c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2c2cc(O)c([N+](=O)[O-])cc12.
What is the InChIKey of 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is CKJDWWYWPGULDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c30-20-12-16-17(11-19(20)29(32)33)22(31)26-18-13-24-23(27-21(16)18)25-14-3-5-15(6-4-14)34-10-9-28-7-1-2-8-28/h3-6,11-13,30H,1-2,7-10H2,(H,26,31)(H,24,25,27).
What are the key properties of 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one?
9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 462.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-8-nitro-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 118926683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).