1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol

C21H23N5O4 — CID 118796626

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(N2CCN(CC(O)COc3ncnc4ccccc34)CC2)cc1
InChIInChI=1S/C21H23N5O4/c27-18(14-30-21-19-3-1-2-4-20(19)22-15-23-21)13-24-9-11-25(12-10-24)16-5-7-17(8-6-16)26(28)29/h1-8,15,18,27H,9-14H2
InChIKeyLDYXRYLRGPOXCN-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.10
Rot. Bonds7

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol

1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol (PubChem CID 118796626) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
PubChem CID118796626
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol
SMILESO=[N+]([O-])c1ccc(N2CCN(CC(O)COc3ncnc4ccccc34)CC2)cc1
InChIInChI=1S/C21H23N5O4/c27-18(14-30-21-19-3-1-2-4-20(19)22-15-23-21)13-24-9-11-25(12-10-24)16-5-7-17(8-6-16)26(28)29/h1-8,15,18,27H,9-14H2
InChIKeyLDYXRYLRGPOXCN-UHFFFAOYSA-N
XLogP2.10
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol (CID 118796626) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol is O=[N+]([O-])c1ccc(N2CCN(CC(O)COc3ncnc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
The InChIKey is LDYXRYLRGPOXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c27-18(14-30-21-19-3-1-2-4-20(19)22-15-23-21)13-24-9-11-25(12-10-24)16-5-7-17(8-6-16)26(28)29/h1-8,15,18,27H,9-14H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol?
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol has a molecular weight of 409.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-quinazolin-4-yloxypropan-2-ol is sourced from PubChem (CID 118796626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).