N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine

C29H31N7O3 — CID 164622403

IUPACN-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H31N7O3/c37-36(38)25-5-3-4-22(20-25)21-33-12-14-35(15-13-33)29-27-7-2-1-6-26(27)28(31-32-29)30-23-8-10-24(11-9-23)34-16-18-39-19-17-34/h1-11,20H,12-19,21H2,(H,30,31)
InChIKeyQZZQNGDDYXAAAA-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.44
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine

N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine (PubChem CID 164622403) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine
PubChem CID164622403
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine
SMILESO=[N+]([O-])c1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H31N7O3/c37-36(38)25-5-3-4-22(20-25)21-33-12-14-35(15-13-33)29-27-7-2-1-6-26(27)28(31-32-29)30-23-8-10-24(11-9-23)34-16-18-39-19-17-34/h1-11,20H,12-19,21H2,(H,30,31)
InChIKeyQZZQNGDDYXAAAA-UHFFFAOYSA-N
XLogP4.44
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine (CID 164622403) is N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine is O=[N+]([O-])c1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine?
The InChIKey is QZZQNGDDYXAAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c37-36(38)25-5-3-4-22(20-25)21-33-12-14-35(15-13-33)29-27-7-2-1-6-26(27)28(31-32-29)30-23-8-10-24(11-9-23)34-16-18-39-19-17-34/h1-11,20H,12-19,21H2,(H,30,31).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine?
N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine has a molecular weight of 525.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine is sourced from PubChem (CID 164622403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).