2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate

C27H35ClN6O6 — CID 162680331

IUPAC2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate
SMILESCc1cc(C)c([N+](=O)[O-])cc1OCCOC(=O)NC1(C(C)(C)C)CCC(n2c(=O)n(C)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C27H35ClN6O6/c1-16-13-17(2)21(14-19(16)34(37)38)39-11-12-40-24(35)31-27(26(3,4)5)9-7-18(8-10-27)33-22-20(32(6)25(33)36)15-29-23(28)30-22/h13-15,18H,7-12H2,1-6H3,(H,31,35)
InChIKeyCPJKFQSAVOHRMH-UHFFFAOYSA-N
MW575.07 g/mol
LogP5.01
Rot. Bonds7

About 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate

2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate (PubChem CID 162680331) has the molecular formula C27H35ClN6O6 and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Name2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate
PubChem CID162680331
Molecular FormulaC27H35ClN6O6
Molecular Weight575.07 g/mol
Exact Mass574.23
IUPAC Name2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate
SMILESCc1cc(C)c([N+](=O)[O-])cc1OCCOC(=O)NC1(C(C)(C)C)CCC(n2c(=O)n(C)c3cnc(Cl)nc32)CC1
InChIInChI=1S/C27H35ClN6O6/c1-16-13-17(2)21(14-19(16)34(37)38)39-11-12-40-24(35)31-27(26(3,4)5)9-7-18(8-10-27)33-22-20(32(6)25(33)36)15-29-23(28)30-22/h13-15,18H,7-12H2,1-6H3,(H,31,35)
InChIKeyCPJKFQSAVOHRMH-UHFFFAOYSA-N
XLogP5.01
TPSA143.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate?
The IUPAC name of 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate (CID 162680331) is 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate.
What is the SMILES notation for 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate?
The canonical SMILES for 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate is Cc1cc(C)c([N+](=O)[O-])cc1OCCOC(=O)NC1(C(C)(C)C)CCC(n2c(=O)n(C)c3cnc(Cl)nc32)CC1.
What is the InChIKey of 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate?
The InChIKey is CPJKFQSAVOHRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O6/c1-16-13-17(2)21(14-19(16)34(37)38)39-11-12-40-24(35)31-27(26(3,4)5)9-7-18(8-10-27)33-22-20(32(6)25(33)36)15-29-23(28)30-22/h13-15,18H,7-12H2,1-6H3,(H,31,35).
What are the key properties of 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate?
2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate has a molecular weight of 575.07 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-5-nitrophenoxy)ethyl N-[1-tert-butyl-4-(2-chloro-7-methyl-8-oxopurin-9-yl)cyclohexyl]carbamate is sourced from PubChem (CID 162680331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).