2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde

C27H25N5O5 — CID 87189534

IUPAC2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde
SMILESCOc1cc(C2CN(c3ncnc4ccccc34)CCN2C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C27H25N5O5/c1-36-25-13-21(23(32(34)35)14-26(25)37-16-19-7-3-2-4-8-19)24-15-30(11-12-31(24)18-33)27-20-9-5-6-10-22(20)28-17-29-27/h2-10,13-14,17-18,24H,11-12,15-16H2,1H3
InChIKeyNKGQCSIVNOZYKC-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.15
Rot. Bonds8

About 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde

2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde (PubChem CID 87189534) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde
PubChem CID87189534
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde
SMILESCOc1cc(C2CN(c3ncnc4ccccc34)CCN2C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C27H25N5O5/c1-36-25-13-21(23(32(34)35)14-26(25)37-16-19-7-3-2-4-8-19)24-15-30(11-12-31(24)18-33)27-20-9-5-6-10-22(20)28-17-29-27/h2-10,13-14,17-18,24H,11-12,15-16H2,1H3
InChIKeyNKGQCSIVNOZYKC-UHFFFAOYSA-N
XLogP4.15
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbaldehyde
CID 87189624
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
2-tert-butyl-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)-1,4-diazepane-1-carboxylic acid
CID 166071289
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
3-[(E)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126218778
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
CID 175145304
4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde
CID 142669503
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde?
The IUPAC name of 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde (CID 87189534) is 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde.
What is the SMILES notation for 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde?
The canonical SMILES for 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde is COc1cc(C2CN(c3ncnc4ccccc34)CCN2C=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde?
The InChIKey is NKGQCSIVNOZYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-36-25-13-21(23(32(34)35)14-26(25)37-16-19-7-3-2-4-8-19)24-15-30(11-12-31(24)18-33)27-20-9-5-6-10-22(20)28-17-29-27/h2-10,13-14,17-18,24H,11-12,15-16H2,1H3.
What are the key properties of 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde?
2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde has a molecular weight of 499.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-4-quinazolin-4-ylpiperazine-1-carbaldehyde is sourced from PubChem (CID 87189534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).