[4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen

C46H71N7O13S — CID 158226671

IUPAC[4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen
SMILESCOCC(=O)NC1CCC(OS(C)(=O)=O)CC1.COCC(=O)NC1CCC(Oc2cc(N3CCOCC3)cc3ncnc(OC)c23)CC1.COc1ncnc2cc(C3CCOCC3)cc(O)c12.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N4O5.C14H16N2O3.C10H19NO5S.3H2/c1-28-13-20(27)25-15-3-5-17(6-4-15)31-19-12-16(26-7-9-30-10-8-26)11-18-21(19)22(29-2)24-14-23-18;1-18-14-13-11(15-8-16-14)6-10(7-12(13)17)9-2-4-19-5-3-9;1-15-7-10(12)11-8-3-5-9(6-4-8)16-17(2,13)14;;;/h11-12,14-15,17H,3-10,13H2,1-2H3,(H,25,27);6-9,17H,2-5H2,1H3;8-9H,3-7H2,1-2H3,(H,11,12);3*1H
InChIKeyGDWMDKQLAPLXIC-UHFFFAOYSA-N
MW962.18 g/mol
LogP4.94
Rot. Bonds14

About [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen

[4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen (PubChem CID 158226671) has the molecular formula C46H71N7O13S and a molecular weight of 962.18 g/mol. Its IUPAC name is [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen.

Molecular Properties

Compound Name[4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen
PubChem CID158226671
Molecular FormulaC46H71N7O13S
Molecular Weight962.18 g/mol
Exact Mass961.48
IUPAC Name[4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen
SMILESCOCC(=O)NC1CCC(OS(C)(=O)=O)CC1.COCC(=O)NC1CCC(Oc2cc(N3CCOCC3)cc3ncnc(OC)c23)CC1.COc1ncnc2cc(C3CCOCC3)cc(O)c12.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H30N4O5.C14H16N2O3.C10H19NO5S.3H2/c1-28-13-20(27)25-15-3-5-17(6-4-15)31-19-12-16(26-7-9-30-10-8-26)11-18-21(19)22(29-2)24-14-23-18;1-18-14-13-11(15-8-16-14)6-10(7-12(13)17)9-2-4-19-5-3-9;1-15-7-10(12)11-8-3-5-9(6-4-8)16-17(2,13)14;;;/h11-12,14-15,17H,3-10,13H2,1-2H3,(H,25,27);6-9,17H,2-5H2,1H3;8-9H,3-7H2,1-2H3,(H,11,12);3*1H
InChIKeyGDWMDKQLAPLXIC-UHFFFAOYSA-N
XLogP4.94
TPSA241.21 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.18
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen?
The IUPAC name of [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen (CID 158226671) is [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen.
What is the SMILES notation for [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen?
The canonical SMILES for [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen is COCC(=O)NC1CCC(OS(C)(=O)=O)CC1.COCC(=O)NC1CCC(Oc2cc(N3CCOCC3)cc3ncnc(OC)c23)CC1.COc1ncnc2cc(C3CCOCC3)cc(O)c12.[H][H].[H][H].[H][H].
What is the InChIKey of [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen?
The InChIKey is GDWMDKQLAPLXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5.C14H16N2O3.C10H19NO5S.3H2/c1-28-13-20(27)25-15-3-5-17(6-4-15)31-19-12-16(26-7-9-30-10-8-26)11-18-21(19)22(29-2)24-14-23-18;1-18-14-13-11(15-8-16-14)6-10(7-12(13)17)9-2-4-19-5-3-9;1-15-7-10(12)11-8-3-5-9(6-4-8)16-17(2,13)14;;;/h11-12,14-15,17H,3-10,13H2,1-2H3,(H,25,27);6-9,17H,2-5H2,1H3;8-9H,3-7H2,1-2H3,(H,11,12);3*1H.
What are the key properties of [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen?
[4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen has a molecular weight of 962.18 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxyacetyl)amino]cyclohexyl] methanesulfonate;2-methoxy-N-[4-(4-methoxy-7-morpholin-4-ylquinazolin-5-yl)oxycyclohexyl]acetamide;4-methoxy-7-(oxan-4-yl)quinazolin-5-ol;molecular hydrogen is sourced from PubChem (CID 158226671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).