[3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate

C25H21N3O4 — CID 11304893

IUPAC[3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(N2CCN(C(=O)c3c4ccccc4nc4ccccc34)CC2)c1
InChIInChI=1S/C25H21N3O4/c29-24(23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23)28-14-12-27(13-15-28)17-6-5-7-18(16-17)32-25(30)31/h1-11,16H,12-15H2,(H,30,31)
InChIKeyBSVRFQDXFAJKBM-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.41
Rot. Bonds3

About [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate

[3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate (PubChem CID 11304893) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate
PubChem CID11304893
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name[3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(N2CCN(C(=O)c3c4ccccc4nc4ccccc34)CC2)c1
InChIInChI=1S/C25H21N3O4/c29-24(23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23)28-14-12-27(13-15-28)17-6-5-7-18(16-17)32-25(30)31/h1-11,16H,12-15H2,(H,30,31)
InChIKeyBSVRFQDXFAJKBM-UHFFFAOYSA-N
XLogP4.41
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxyacridin-9-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 11429878
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-phenylcinnolin-4-yl)methanone
CID 46288051
2-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]phenoxy]acetic acid
CID 22399413
[2-(3-methoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4256561
[4-(3-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 2023384
(2-methylquinazolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110702833
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-(3-methoxyquinolin-4-yl)methanone
CID 136558459
[4-(3-methylphenyl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26692426
(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
CID 55555498
(2-methylquinolin-4-yl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254247
[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-ylquinolin-4-yl)methanone
CID 6616505

Frequently Asked Questions

What is the IUPAC name of [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate?
The IUPAC name of [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate (CID 11304893) is [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate.
What is the SMILES notation for [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate?
The canonical SMILES for [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate is O=C(O)Oc1cccc(N2CCN(C(=O)c3c4ccccc4nc4ccccc34)CC2)c1.
What is the InChIKey of [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate?
The InChIKey is BSVRFQDXFAJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-24(23-19-8-1-3-10-21(19)26-22-11-4-2-9-20(22)23)28-14-12-27(13-15-28)17-6-5-7-18(16-17)32-25(30)31/h1-11,16H,12-15H2,(H,30,31).
What are the key properties of [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate?
[3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate has a molecular weight of 427.46 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(acridine-9-carbonyl)piperazin-1-yl]phenyl] hydrogen carbonate is sourced from PubChem (CID 11304893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).