7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

C25H36N6O3 — CID 44724425

IUPAC7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H36N6O3/c1-5-6-7-8-9-10-11-12-17-31-21-22(30(3)25(33)27-23(21)32)26-24(31)29-28-18(2)19-13-15-20(34-4)16-14-19/h13-16H,5-12,17H2,1-4H3,(H,26,29)(H,27,32,33)/b28-18+
InChIKeyQCJCEVYOQBCZSO-MTDXEUNCSA-N
MW468.60 g/mol
LogP4.41
Rot. Bonds13

About 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 44724425) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID44724425
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C25H36N6O3/c1-5-6-7-8-9-10-11-12-17-31-21-22(30(3)25(33)27-23(21)32)26-24(31)29-28-18(2)19-13-15-20(34-4)16-14-19/h13-16H,5-12,17H2,1-4H3,(H,26,29)(H,27,32,33)/b28-18+
InChIKeyQCJCEVYOQBCZSO-MTDXEUNCSA-N
XLogP4.41
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
8-[(2Z)-2-hexan-2-ylidenehydrazinyl]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 6293536
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659

Frequently Asked Questions

What is the IUPAC name of 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 44724425) is 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is CCCCCCCCCCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is QCJCEVYOQBCZSO-MTDXEUNCSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-5-6-7-8-9-10-11-12-17-31-21-22(30(3)25(33)27-23(21)32)26-24(31)29-28-18(2)19-13-15-20(34-4)16-14-19/h13-16H,5-12,17H2,1-4H3,(H,26,29)(H,27,32,33)/b28-18+.
What are the key properties of 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 468.60 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 44724425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).