N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide

C26H21N5O4 — CID 156788599

IUPACN-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)CCc1cnc(Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc1-2
InChIInChI=1S/C26H21N5O4/c1-35-22-12-13-23-17(14-22)2-3-18-15-27-26(30-24(18)23)29-20-8-6-19(7-9-20)28-25(32)16-4-10-21(11-5-16)31(33)34/h4-15H,2-3H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyAICCSDXCYGOMAU-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.15
Rot. Bonds6

About N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide

N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 156788599) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID156788599
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC NameN-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)CCc1cnc(Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc1-2
InChIInChI=1S/C26H21N5O4/c1-35-22-12-13-23-17(14-22)2-3-18-15-27-26(30-24(18)23)29-20-8-6-19(7-9-20)28-25(32)16-4-10-21(11-5-16)31(33)34/h4-15H,2-3H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyAICCSDXCYGOMAU-UHFFFAOYSA-N
XLogP5.15
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.15
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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Related Compounds

4-N-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1-N-(4-nitrophenyl)benzene-1,4-diamine
CID 156788594
N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]acetamide
CID 175796904
8-methoxy-N-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 18918768
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 18918792
7-methoxy-N-(3-nitrophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 46343914
1-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]ethanone
CID 57133039
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645248
7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 72698189
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-[2-(4-sulfamoylanilino)-5,6-dihydrobenzo[h]quinazolin-8-yl]cyclopentanecarboxamide
CID 46890285

Frequently Asked Questions

What is the IUPAC name of N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide (CID 156788599) is N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide is COc1ccc2c(c1)CCc1cnc(Nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc1-2.
What is the InChIKey of N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is AICCSDXCYGOMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-35-22-12-13-23-17(14-22)2-3-18-15-27-26(30-24(18)23)29-20-8-6-19(7-9-20)28-25(32)16-4-10-21(11-5-16)31(33)34/h4-15H,2-3H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide?
N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 467.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 156788599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).