3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate

C24H33N5O7 — CID 4267996

IUPAC3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C24H33N5O7/c1-26(2)9-7-10-28-15-25-21-19(28)22(30)29(24(32)27(21)3)11-8-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5/h13-15H,7-12H2,1-6H3
InChIKeyXPTMLGWHWQHKBA-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.12
Rot. Bonds12

About 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate

3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate (PubChem CID 4267996) has the molecular formula C24H33N5O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate
PubChem CID4267996
Molecular FormulaC24H33N5O7
Molecular Weight503.56 g/mol
Exact Mass503.24
IUPAC Name3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC
InChIInChI=1S/C24H33N5O7/c1-26(2)9-7-10-28-15-25-21-19(28)22(30)29(24(32)27(21)3)11-8-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5/h13-15H,7-12H2,1-6H3
InChIKeyXPTMLGWHWQHKBA-UHFFFAOYSA-N
XLogP1.12
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate (CID 4267996) is 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC.
What is the InChIKey of 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate?
The InChIKey is XPTMLGWHWQHKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7/c1-26(2)9-7-10-28-15-25-21-19(28)22(30)29(24(32)27(21)3)11-8-12-36-23(31)16-13-17(33-4)20(35-6)18(14-16)34-5/h13-15H,7-12H2,1-6H3.
What are the key properties of 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate?
3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate has a molecular weight of 503.56 g/mol, XLogP of 1.12, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]propyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 4267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).