ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate

C33H38N6O7 — CID 56595895

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H38N6O7/c1-5-44-27(40)20-37-21-34-28-29(37)35-31(36-30(28)45-26-17-15-25(16-18-26)39(42)43)38(32(41)46-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-18,21,23H,5-10,19-20H2,1-4H3
InChIKeyQLSDLRFUYKMLGQ-UHFFFAOYSA-N
MW630.70 g/mol
LogP7.08
Rot. Bonds10

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate (PubChem CID 56595895) has the molecular formula C33H38N6O7 and a molecular weight of 630.70 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
PubChem CID56595895
Molecular FormulaC33H38N6O7
Molecular Weight630.70 g/mol
Exact Mass630.28
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H38N6O7/c1-5-44-27(40)20-37-21-34-28-29(37)35-31(36-30(28)45-26-17-15-25(16-18-26)39(42)43)38(32(41)46-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-18,21,23H,5-10,19-20H2,1-4H3
InChIKeyQLSDLRFUYKMLGQ-UHFFFAOYSA-N
XLogP7.08
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 57.08
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate (CID 56595895) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The InChIKey is QLSDLRFUYKMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O7/c1-5-44-27(40)20-37-21-34-28-29(37)35-31(36-30(28)45-26-17-15-25(16-18-26)39(42)43)38(32(41)46-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-18,21,23H,5-10,19-20H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate has a molecular weight of 630.70 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate is sourced from PubChem (CID 56595895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).