N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide

C28H41N5O7 — CID 54107220

IUPACN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)CCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C28H41N5O7/c1-31-18-30-25-23(31)27(36)33(28(37)32(25)2)14-12-10-8-6-7-9-11-13-20(34)17-29-26(35)19-15-21(38-3)24(40-5)22(16-19)39-4/h15-16,18,20,34H,6-14,17H2,1-5H3,(H,29,35)
InChIKeyQULXAYXVLSFSJS-UHFFFAOYSA-N
MW559.66 g/mol
LogP2.37
Rot. Bonds16

About N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide

N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide (PubChem CID 54107220) has the molecular formula C28H41N5O7 and a molecular weight of 559.66 g/mol. Its IUPAC name is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide
PubChem CID54107220
Molecular FormulaC28H41N5O7
Molecular Weight559.66 g/mol
Exact Mass559.30
IUPAC NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)CCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C28H41N5O7/c1-31-18-30-25-23(31)27(36)33(28(37)32(25)2)14-12-10-8-6-7-9-11-13-20(34)17-29-26(35)19-15-21(38-3)24(40-5)22(16-19)39-4/h15-16,18,20,34H,6-14,17H2,1-5H3,(H,29,35)
InChIKeyQULXAYXVLSFSJS-UHFFFAOYSA-N
XLogP2.37
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide (CID 54107220) is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(O)CCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QULXAYXVLSFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O7/c1-31-18-30-25-23(31)27(36)33(28(37)32(25)2)14-12-10-8-6-7-9-11-13-20(34)17-29-26(35)19-15-21(38-3)24(40-5)22(16-19)39-4/h15-16,18,20,34H,6-14,17H2,1-5H3,(H,29,35).
What are the key properties of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide?
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide has a molecular weight of 559.66 g/mol, XLogP of 2.37, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 54107220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).