4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide

C27H26N6O5 — CID 22707703

IUPAC4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cc2nc(-c3ccccc3)nc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIInChI=1S/C27H26N6O5/c1-37-23-16-21-22(17-24(23)38-2)29-25(18-6-4-3-5-7-18)30-26(21)31-12-14-32(15-13-31)27(34)28-19-8-10-20(11-9-19)33(35)36/h3-11,16-17H,12-15H2,1-2H3,(H,28,34)
InChIKeyRUDJTLANSUTKPL-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.58
Rot. Bonds6

About 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide

4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 22707703) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID22707703
Molecular FormulaC27H26N6O5
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC Name4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cc2nc(-c3ccccc3)nc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIInChI=1S/C27H26N6O5/c1-37-23-16-21-22(17-24(23)38-2)29-25(18-6-4-3-5-7-18)30-26(21)31-12-14-32(15-13-31)27(34)28-19-8-10-20(11-9-19)33(35)36/h3-11,16-17H,12-15H2,1-2H3,(H,28,34)
InChIKeyRUDJTLANSUTKPL-UHFFFAOYSA-N
XLogP4.58
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-phenylquinazolin-4-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 24720206
N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707512
4-[2-(3-bromophenyl)quinazolin-4-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 24720210
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline
CID 71454922
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-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
2-(2-methoxyphenyl)-6-nitro-4-pyrrolidin-1-ylquinazoline
CID 59213654
6-ethoxy-7-methoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline
CID 73355398
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
[(3S)-1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)piperidin-3-yl]methanol
CID 9311249
6,7-dimethoxy-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline
CID 22997425

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 22707703) is 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide is COc1cc2nc(-c3ccccc3)nc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is RUDJTLANSUTKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-37-23-16-21-22(17-24(23)38-2)29-25(18-6-4-3-5-7-18)30-26(21)31-12-14-32(15-13-31)27(34)28-19-8-10-20(11-9-19)33(35)36/h3-11,16-17H,12-15H2,1-2H3,(H,28,34).
What are the key properties of 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-2-phenylquinazolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22707703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).