methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid

C41H54N8O8 — CID 158768583

IUPACmethyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncc3ccc(C(=O)O)cc3n2)CC1.COC(=O)c1ccc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C21H28N4O4.C20H26N4O4/c1-21(2,3)29-20(27)24-16-9-7-15(8-10-16)23-19-22-12-14-6-5-13(18(26)28-4)11-17(14)25-19;1-20(2,3)28-19(27)23-15-8-6-14(7-9-15)22-18-21-11-13-5-4-12(17(25)26)10-16(13)24-18/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,24,27)(H,22,23,25);4-5,10-11,14-15H,6-9H2,1-3H3,(H,23,27)(H,25,26)(H,21,22,24)
InChIKeyIPOPCLBGDUAXMB-UHFFFAOYSA-N
MW786.93 g/mol
LogP7.24
Rot. Bonds8

About methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid

methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid (PubChem CID 158768583) has the molecular formula C41H54N8O8 and a molecular weight of 786.93 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
PubChem CID158768583
Molecular FormulaC41H54N8O8
Molecular Weight786.93 g/mol
Exact Mass786.41
IUPAC Namemethyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncc3ccc(C(=O)O)cc3n2)CC1.COC(=O)c1ccc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1
InChIInChI=1S/C21H28N4O4.C20H26N4O4/c1-21(2,3)29-20(27)24-16-9-7-15(8-10-16)23-19-22-12-14-6-5-13(18(26)28-4)11-17(14)25-19;1-20(2,3)28-19(27)23-15-8-6-14(7-9-15)22-18-21-11-13-5-4-12(17(25)26)10-16(13)24-18/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,24,27)(H,22,23,25);4-5,10-11,14-15H,6-9H2,1-3H3,(H,23,27)(H,25,26)(H,21,22,24)
InChIKeyIPOPCLBGDUAXMB-UHFFFAOYSA-N
XLogP7.24
TPSA215.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 57.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid?
The IUPAC name of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid (CID 158768583) is methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid.
What is the SMILES notation for methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid?
The canonical SMILES for methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(Nc2ncc3ccc(C(=O)O)cc3n2)CC1.COC(=O)c1ccc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2c1.
What is the InChIKey of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid?
The InChIKey is IPOPCLBGDUAXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.C20H26N4O4/c1-21(2,3)29-20(27)24-16-9-7-15(8-10-16)23-19-22-12-14-6-5-13(18(26)28-4)11-17(14)25-19;1-20(2,3)28-19(27)23-15-8-6-14(7-9-15)22-18-21-11-13-5-4-12(17(25)26)10-16(13)24-18/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,24,27)(H,22,23,25);4-5,10-11,14-15H,6-9H2,1-3H3,(H,23,27)(H,25,26)(H,21,22,24).
What are the key properties of methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid?
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid has a molecular weight of 786.93 g/mol, XLogP of 7.24, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid is sourced from PubChem (CID 158768583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).