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

C30H45N5O7 — CID 22909284

IUPACN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CN(CC(O)CCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C30H45N5O7/c1-21(36)34(18-22-16-24(40-4)27(42-6)25(17-22)41-5)19-23(37)14-12-10-8-7-9-11-13-15-35-29(38)26-28(31-20-32(26)2)33(3)30(35)39/h16-17,20,23,37H,7-15,18-19H2,1-6H3
InChIKeyPEFBYSSMQITEQN-UHFFFAOYSA-N
MW587.72 g/mol
LogP2.99
Rot. Bonds17

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

N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 22909284) has the molecular formula C30H45N5O7 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID22909284
Molecular FormulaC30H45N5O7
Molecular Weight587.72 g/mol
Exact Mass587.33
IUPAC NameN-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CN(CC(O)CCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C30H45N5O7/c1-21(36)34(18-22-16-24(40-4)27(42-6)25(17-22)41-5)19-23(37)14-12-10-8-7-9-11-13-15-35-29(38)26-28(31-20-32(26)2)33(3)30(35)39/h16-17,20,23,37H,7-15,18-19H2,1-6H3
InChIKeyPEFBYSSMQITEQN-UHFFFAOYSA-N
XLogP2.99
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
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]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 22909284) is N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CN(CC(O)CCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)C(C)=O)cc(OC)c1OC.
What is the InChIKey of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is PEFBYSSMQITEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O7/c1-21(36)34(18-22-16-24(40-4)27(42-6)25(17-22)41-5)19-23(37)14-12-10-8-7-9-11-13-15-35-29(38)26-28(31-20-32(26)2)33(3)30(35)39/h16-17,20,23,37H,7-15,18-19H2,1-6H3.
What are the key properties of N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 587.72 g/mol, XLogP of 2.99, 17 rotatable bonds, 1 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]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22909284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).