2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid

C27H27N5O5 — CID 12993549

IUPAC2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(N2CCN(C3=Nc4ccccc4C(CC(=O)O)N3c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C27H27N5O5/c1-37-22-9-5-6-19(17-22)29-12-14-30(15-13-29)27-28-24-11-3-2-10-23(24)25(18-26(33)34)31(27)20-7-4-8-21(16-20)32(35)36/h2-11,16-17,25H,12-15,18H2,1H3,(H,33,34)
InChIKeyQIETVMWRBPGHTJ-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid

2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid (PubChem CID 12993549) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid
PubChem CID12993549
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(N2CCN(C3=Nc4ccccc4C(CC(=O)O)N3c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C27H27N5O5/c1-37-22-9-5-6-19(17-22)29-12-14-30(15-13-29)27-28-24-11-3-2-10-23(24)25(18-26(33)34)31(27)20-7-4-8-21(16-20)32(35)36/h2-11,16-17,25H,12-15,18H2,1H3,(H,33,34)
InChIKeyQIETVMWRBPGHTJ-UHFFFAOYSA-N
XLogP4.45
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid (CID 12993549) is 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid is COc1cccc(N2CCN(C3=Nc4ccccc4C(CC(=O)O)N3c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid?
The InChIKey is QIETVMWRBPGHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-37-22-9-5-6-19(17-22)29-12-14-30(15-13-29)27-28-24-11-3-2-10-23(24)25(18-26(33)34)31(27)20-7-4-8-21(16-20)32(35)36/h2-11,16-17,25H,12-15,18H2,1H3,(H,33,34).
What are the key properties of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid?
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid has a molecular weight of 501.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 12993549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).