N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide

C22H24N6O6 — CID 22707512

IUPACN-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)ncnc2c(OC)c1OC
InChIInChI=1S/C22H24N6O6/c1-32-17-12-16-18(20(34-3)19(17)33-2)23-13-24-21(16)26-8-10-27(11-9-26)22(29)25-14-4-6-15(7-5-14)28(30)31/h4-7,12-13H,8-11H2,1-3H3,(H,25,29)
InChIKeyFOLNBYUXHYPHMM-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.92
Rot. Bonds6

About N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide

N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide (PubChem CID 22707512) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
PubChem CID22707512
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC NameN-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)ncnc2c(OC)c1OC
InChIInChI=1S/C22H24N6O6/c1-32-17-12-16-18(20(34-3)19(17)33-2)23-13-24-21(16)26-8-10-27(11-9-26)22(29)25-14-4-6-15(7-5-14)28(30)31/h4-7,12-13H,8-11H2,1-3H3,(H,25,29)
InChIKeyFOLNBYUXHYPHMM-UHFFFAOYSA-N
XLogP2.92
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide
CID 22707479
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22707703
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 11200526
4-(azepan-1-yl)-6,7,8-trimethoxyquinazoline
CID 110433392
N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
CID 11190431
4-(6,7-dimethoxyquinazolin-4-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11112014
N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 134110876

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide (CID 22707512) is N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)ncnc2c(OC)c1OC.
What is the InChIKey of N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
The InChIKey is FOLNBYUXHYPHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-32-17-12-16-18(20(34-3)19(17)33-2)23-13-24-21(16)26-8-10-27(11-9-26)22(29)25-14-4-6-15(7-5-14)28(30)31/h4-7,12-13H,8-11H2,1-3H3,(H,25,29).
What are the key properties of N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide?
N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 22707512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).