[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium

C21H23N6O3+ — CID 6964409

IUPAC[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
SMILESC[C@@H]([NH3+])C(=O)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C21H22N6O3/c1-14(22)20(28)25-9-11-26(12-10-25)21-23-18-8-7-16(27(29)30)13-17(18)19(24-21)15-5-3-2-4-6-15/h2-8,13-14H,9-12,22H2,1H3/p+1/t14-/m1/s1
InChIKeyPJLDDCPFYCBMJO-CQSZACIVSA-O
MW407.45 g/mol
LogP1.48
Rot. Bonds4

About [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium

[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium (PubChem CID 6964409) has the molecular formula C21H23N6O3+ and a molecular weight of 407.45 g/mol. Its IUPAC name is [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
PubChem CID6964409
Molecular FormulaC21H23N6O3+
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
SMILESC[C@@H]([NH3+])C(=O)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C21H22N6O3/c1-14(22)20(28)25-9-11-26(12-10-25)21-23-18-8-7-16(27(29)30)13-17(18)19(24-21)15-5-3-2-4-6-15/h2-8,13-14H,9-12,22H2,1H3/p+1/t14-/m1/s1
InChIKeyPJLDDCPFYCBMJO-CQSZACIVSA-O
XLogP1.48
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 4860866
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
CID 4755551
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-(4-methylpiperazin-1-yl)-6-nitro-4-phenoxyquinazoline
CID 14614959
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
(E)-4-[4-(6-bromo-4-phenylquinazolin-2-yl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 1420706
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663
(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
4-methoxy-6-nitroquinoline-2-carboxylic acid
CID 676850
furan-2-yl-[4-(2-methyl-6-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133451181

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium (CID 6964409) is [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium is C[C@@H]([NH3+])C(=O)N1CCN(c2nc(-c3ccccc3)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium?
The InChIKey is PJLDDCPFYCBMJO-CQSZACIVSA-O. The full InChI is InChI=1S/C21H22N6O3/c1-14(22)20(28)25-9-11-26(12-10-25)21-23-18-8-7-16(27(29)30)13-17(18)19(24-21)15-5-3-2-4-6-15/h2-8,13-14H,9-12,22H2,1H3/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium?
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium has a molecular weight of 407.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 6964409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).