ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate

C26H30N6O6 — CID 139838762

IUPACethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
SMILESCCNc1cc2nc(N3CCC(C(=O)OCC)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1[N+](=O)[O-]
InChIInChI=1S/C26H30N6O6/c1-3-27-20-13-19-18(12-21(20)32(34)35)24(28-14-16-5-6-22-23(11-16)38-15-37-22)30-26(29-19)31-9-7-17(8-10-31)25(33)36-4-2/h5-6,11-13,17,27H,3-4,7-10,14-15H2,1-2H3,(H,28,29,30)
InChIKeyKZRIQEKMIIWAEG-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.09
Rot. Bonds9

About ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate (PubChem CID 139838762) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
PubChem CID139838762
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Nameethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
SMILESCCNc1cc2nc(N3CCC(C(=O)OCC)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1[N+](=O)[O-]
InChIInChI=1S/C26H30N6O6/c1-3-27-20-13-19-18(12-21(20)32(34)35)24(28-14-16-5-6-22-23(11-16)38-15-37-22)30-26(29-19)31-9-7-17(8-10-31)25(33)36-4-2/h5-6,11-13,17,27H,3-4,7-10,14-15H2,1-2H3,(H,28,29,30)
InChIKeyKZRIQEKMIIWAEG-UHFFFAOYSA-N
XLogP4.09
TPSA140.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
ethyl 1-[6-ethyl-4-[(4-fluorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289765
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838763
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 39886329
[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838757

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate (CID 139838762) is ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate is CCNc1cc2nc(N3CCC(C(=O)OCC)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate?
The InChIKey is KZRIQEKMIIWAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-3-27-20-13-19-18(12-21(20)32(34)35)24(28-14-16-5-6-22-23(11-16)38-15-37-22)30-26(29-19)31-9-7-17(8-10-31)25(33)36-4-2/h5-6,11-13,17,27H,3-4,7-10,14-15H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 139838762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).