3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate

C54H83N9O10 — CID 54135898

IUPAC3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate
SMILESCOc1cc(COC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.Cn1cnc2c1c(=O)n(CCCCCCCCCCC(=O)CCCN1CCCCC1)c(=O)n2C
InChIInChI=1S/C28H40N4O7.C26H43N5O3/c1-30-19-29-26-24(30)27(34)32(28(35)31(26)2)15-13-11-9-7-6-8-10-12-14-23(33)39-18-20-16-21(36-3)25(38-5)22(17-20)37-4;1-28-21-27-24-23(28)25(33)31(26(34)29(24)2)20-13-8-6-4-3-5-7-10-15-22(32)16-14-19-30-17-11-9-12-18-30/h16-17,19H,6-15,18H2,1-5H3;21H,3-20H2,1-2H3
InChIKeyNXRCNMWIJOYFAM-UHFFFAOYSA-N
MW1018.31 g/mol
LogP7.49
Rot. Bonds31

About 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate

3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate (PubChem CID 54135898) has the molecular formula C54H83N9O10 and a molecular weight of 1018.31 g/mol. Its IUPAC name is 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate.

Molecular Properties

Compound Name3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate
PubChem CID54135898
Molecular FormulaC54H83N9O10
Molecular Weight1018.31 g/mol
Exact Mass1017.63
IUPAC Name3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate
SMILESCOc1cc(COC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.Cn1cnc2c1c(=O)n(CCCCCCCCCCC(=O)CCCN1CCCCC1)c(=O)n2C
InChIInChI=1S/C28H40N4O7.C26H43N5O3/c1-30-19-29-26-24(30)27(34)32(28(35)31(26)2)15-13-11-9-7-6-8-10-12-14-23(33)39-18-20-16-21(36-3)25(38-5)22(17-20)37-4;1-28-21-27-24-23(28)25(33)31(26(34)29(24)2)20-13-8-6-4-3-5-7-10-15-22(32)16-14-19-30-17-11-9-12-18-30/h16-17,19H,6-15,18H2,1-5H3;21H,3-20H2,1-2H3
InChIKeyNXRCNMWIJOYFAM-UHFFFAOYSA-N
XLogP7.49
TPSA197.94 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.31
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate with MolForge

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Related Compounds

3,4,5-Trimethoxy-benzoic acid 2-[7-(2-diethylamino-ethyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl]-ethyl ester
CID 16682462
1-methyl-3-prop-2-ynyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72697929
1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72698225
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxy-4-(phenylmethoxy)phenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448783
2-{8-[4-(2-hydroxyethyl)-1-piperazinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}ethyl 3,4,5-trimethoxybenzoate
CID 989411
2-[7-[2-(Dimethylamino)ethyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 15945735
3-[8-[4-(2-Hydroxyethyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]propyl 3-hydroxy-4,5-dimethoxybenzoate
CID 145956905
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-(4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl)ethyl)-
CID 3054140
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-(4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl)propyl)-
CID 3054141
Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester
CID 3077675
3-{7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}propyl 3,4,5-trimethoxybenzoate
CID 4267996
2-{7-[2-(dimethylamino)ethyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}ethyl 3,4,5-trimethoxybenzoate
CID 978556

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate?
The IUPAC name of 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate (CID 54135898) is 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate.
What is the SMILES notation for 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate?
The canonical SMILES for 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate is COc1cc(COC(=O)CCCCCCCCCCn2c(=O)c3c(ncn3C)n(C)c2=O)cc(OC)c1OC.Cn1cnc2c1c(=O)n(CCCCCCCCCCC(=O)CCCN1CCCCC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate?
The InChIKey is NXRCNMWIJOYFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O7.C26H43N5O3/c1-30-19-29-26-24(30)27(34)32(28(35)31(26)2)15-13-11-9-7-6-8-10-12-14-23(33)39-18-20-16-21(36-3)25(38-5)22(17-20)37-4;1-28-21-27-24-23(28)25(33)31(26(34)29(24)2)20-13-8-6-4-3-5-7-10-15-22(32)16-14-19-30-17-11-9-12-18-30/h16-17,19H,6-15,18H2,1-5H3;21H,3-20H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate?
3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate has a molecular weight of 1018.31 g/mol, XLogP of 7.49, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate is sourced from PubChem (CID 54135898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).