2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane

C19H30N3O4P — CID 157041419

IUPAC2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
SMILESCC.COc1cc2ncnc(N3CCC(CCP(O)O)CC3)c2cc1OC
InChIInChI=1S/C17H24N3O4P.C2H6/c1-23-15-9-13-14(10-16(15)24-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-25(21)22;1-2/h9-12,21-22H,3-8H2,1-2H3;1-2H3
InChIKeyXHVNHHBGNRGVLM-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.58
Rot. Bonds6

About 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane

2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane (PubChem CID 157041419) has the molecular formula C19H30N3O4P and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane.

Molecular Properties

Compound Name2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
PubChem CID157041419
Molecular FormulaC19H30N3O4P
Molecular Weight395.44 g/mol
Exact Mass395.20
IUPAC Name2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
SMILESCC.COc1cc2ncnc(N3CCC(CCP(O)O)CC3)c2cc1OC
InChIInChI=1S/C17H24N3O4P.C2H6/c1-23-15-9-13-14(10-16(15)24-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-25(21)22;1-2/h9-12,21-22H,3-8H2,1-2H3;1-2H3
InChIKeyXHVNHHBGNRGVLM-UHFFFAOYSA-N
XLogP3.58
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
2-[1-(7-methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
CID 154673037
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
N-(difluoromethylsulfanyl)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethanamine
CID 142539742
2-[1-(6-chloro-7-methoxyquinazolin-4-yl)piperidin-4-yl]ethanethiol
CID 157040643
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate
CID 142542801

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane?
The IUPAC name of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane (CID 157041419) is 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane.
What is the SMILES notation for 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane?
The canonical SMILES for 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane is CC.COc1cc2ncnc(N3CCC(CCP(O)O)CC3)c2cc1OC.
What is the InChIKey of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane?
The InChIKey is XHVNHHBGNRGVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O4P.C2H6/c1-23-15-9-13-14(10-16(15)24-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-25(21)22;1-2/h9-12,21-22H,3-8H2,1-2H3;1-2H3.
What are the key properties of 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane?
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane has a molecular weight of 395.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane is sourced from PubChem (CID 157041419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).