3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine

C30H38N5O5+ — CID 54170215

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine
SMILESCOc1ccc(COC(C)(C)c2nc3c([nH]2)c(N)nc[n+]3Cc2ccc(OC)c(OC3CCCC3)c2)cc1OC
InChIInChI=1S/C30H37N5O5/c1-30(2,39-17-20-11-13-22(36-3)24(15-20)38-5)29-33-26-27(31)32-18-35(28(26)34-29)16-19-10-12-23(37-4)25(14-19)40-21-8-6-7-9-21/h10-15,18,21H,6-9,16-17H2,1-5H3,(H2,31,33,34)/p+1
InChIKeyQHQXILIGOHOMJH-UHFFFAOYSA-O
MW548.66 g/mol
LogP4.68
Rot. Bonds11

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine (PubChem CID 54170215) has the molecular formula C30H38N5O5+ and a molecular weight of 548.66 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine
PubChem CID54170215
Molecular FormulaC30H38N5O5+
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine
SMILESCOc1ccc(COC(C)(C)c2nc3c([nH]2)c(N)nc[n+]3Cc2ccc(OC)c(OC3CCCC3)c2)cc1OC
InChIInChI=1S/C30H37N5O5/c1-30(2,39-17-20-11-13-22(36-3)24(15-20)38-5)29-33-26-27(31)32-18-35(28(26)34-29)16-19-10-12-23(37-4)25(14-19)40-21-8-6-7-9-21/h10-15,18,21H,6-9,16-17H2,1-5H3,(H2,31,33,34)/p+1
InChIKeyQHQXILIGOHOMJH-UHFFFAOYSA-O
XLogP4.68
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine (CID 54170215) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine is COc1ccc(COC(C)(C)c2nc3c([nH]2)c(N)nc[n+]3Cc2ccc(OC)c(OC3CCCC3)c2)cc1OC.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine?
The InChIKey is QHQXILIGOHOMJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37N5O5/c1-30(2,39-17-20-11-13-22(36-3)24(15-20)38-5)29-33-26-27(31)32-18-35(28(26)34-29)16-19-10-12-23(37-4)25(14-19)40-21-8-6-7-9-21/h10-15,18,21H,6-9,16-17H2,1-5H3,(H2,31,33,34)/p+1.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine has a molecular weight of 548.66 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(3,4-dimethoxyphenyl)methoxy]propan-2-yl]-7H-purin-3-ium-6-amine is sourced from PubChem (CID 54170215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).