(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate

C38H41N5O11 — CID 25225702

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1N3C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])CCCN2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C38H41N5O11/c1-4-39-13-5-8-23-16-29-31(19-26(23)39)53-32-20-27-24(9-6-14-40(27)15-7-10-37(46)54-42-35(44)11-12-36(42)45)17-30(32)41(29)38(47)52-22-25-18-33(50-2)34(51-3)21-28(25)43(48)49/h16-21H,4-15,22H2,1-3H3
InChIKeyCRNRUBUZDSJZGH-UHFFFAOYSA-N
MW743.77 g/mol
LogP6.11
Rot. Bonds11

About (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate

(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate (PubChem CID 25225702) has the molecular formula C38H41N5O11 and a molecular weight of 743.77 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate
PubChem CID25225702
Molecular FormulaC38H41N5O11
Molecular Weight743.77 g/mol
Exact Mass743.28
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate
SMILESCCN1CCCc2cc3c(cc21)Oc1cc2c(cc1N3C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])CCCN2CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C38H41N5O11/c1-4-39-13-5-8-23-16-29-31(19-26(23)39)53-32-20-27-24(9-6-14-40(27)15-7-10-37(46)54-42-35(44)11-12-36(42)45)17-30(32)41(29)38(47)52-22-25-18-33(50-2)34(51-3)21-28(25)43(48)49/h16-21H,4-15,22H2,1-3H3
InChIKeyCRNRUBUZDSJZGH-UHFFFAOYSA-N
XLogP6.11
TPSA170.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate (CID 25225702) is (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate is CCN1CCCc2cc3c(cc21)Oc1cc2c(cc1N3C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-])CCCN2CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate?
The InChIKey is CRNRUBUZDSJZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O11/c1-4-39-13-5-8-23-16-29-31(19-26(23)39)53-32-20-27-24(9-6-14-40(27)15-7-10-37(46)54-42-35(44)11-12-36(42)45)17-30(32)41(29)38(47)52-22-25-18-33(50-2)34(51-3)21-28(25)43(48)49/h16-21H,4-15,22H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate?
(4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate has a molecular weight of 743.77 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl 6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-20-ethyl-2-oxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13-carboxylate is sourced from PubChem (CID 25225702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).