4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine

C25H21N5O3 — CID 156788594

IUPAC4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine
SMILESCOc1ccc2c(c1)CCc1cnc(Nc3ccc(Nc4ccc([N+](=O)[O-])cc4)cc3)nc1-2
InChIInChI=1S/C25H21N5O3/c1-33-22-12-13-23-16(14-22)2-3-17-15-26-25(29-24(17)23)28-20-6-4-18(5-7-20)27-19-8-10-21(11-9-19)30(31)32/h4-15,27H,2-3H2,1H3,(H,26,28,29)
InChIKeyWVOWCLSKVLZXOD-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.65
Rot. Bonds6

About 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine

4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine (PubChem CID 156788594) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine
PubChem CID156788594
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine
SMILESCOc1ccc2c(c1)CCc1cnc(Nc3ccc(Nc4ccc([N+](=O)[O-])cc4)cc3)nc1-2
InChIInChI=1S/C25H21N5O3/c1-33-22-12-13-23-16(14-22)2-3-17-15-26-25(29-24(17)23)28-20-6-4-18(5-7-20)27-19-8-10-21(11-9-19)30(31)32/h4-15,27H,2-3H2,1H3,(H,26,28,29)
InChIKeyWVOWCLSKVLZXOD-UHFFFAOYSA-N
XLogP5.65
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine (CID 156788594) is 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine is COc1ccc2c(c1)CCc1cnc(Nc3ccc(Nc4ccc([N+](=O)[O-])cc4)cc3)nc1-2.
What is the InChIKey of 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine?
The InChIKey is WVOWCLSKVLZXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-33-22-12-13-23-16(14-22)2-3-17-15-26-25(29-24(17)23)28-20-6-4-18(5-7-20)27-19-8-10-21(11-9-19)30(31)32/h4-15,27H,2-3H2,1H3,(H,26,28,29).
What are the key properties of 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine?
4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine has a molecular weight of 439.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine is sourced from PubChem (CID 156788594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).