methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate

C25H29N7O4 — CID 78097448

IUPACmethyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3[nH]2)c2cc[nH]c2c1
InChIInChI=1S/C25H29N7O4/c1-14-12-35-8-6-31(14)23-20-22(29-25(30-23)32-7-9-36-13-15(32)2)28-21(27-20)18-10-16(24(33)34-3)11-19-17(18)4-5-26-19/h4-5,10-11,14-15,26H,6-9,12-13H2,1-3H3,(H,27,28,29,30)
InChIKeyXQPCBPVDGMZKJI-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.74
Rot. Bonds4

About methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate

methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate (PubChem CID 78097448) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate
PubChem CID78097448
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Namemethyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3[nH]2)c2cc[nH]c2c1
InChIInChI=1S/C25H29N7O4/c1-14-12-35-8-6-31(14)23-20-22(29-25(30-23)32-7-9-36-13-15(32)2)28-21(27-20)18-10-16(24(33)34-3)11-19-17(18)4-5-26-19/h4-5,10-11,14-15,26H,6-9,12-13H2,1-3H3,(H,27,28,29,30)
InChIKeyXQPCBPVDGMZKJI-UHFFFAOYSA-N
XLogP2.74
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate (CID 78097448) is methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate is COC(=O)c1cc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3[nH]2)c2cc[nH]c2c1.
What is the InChIKey of methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate?
The InChIKey is XQPCBPVDGMZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-14-12-35-8-6-31(14)23-20-22(29-25(30-23)32-7-9-36-13-15(32)2)28-21(27-20)18-10-16(24(33)34-3)11-19-17(18)4-5-26-19/h4-5,10-11,14-15,26H,6-9,12-13H2,1-3H3,(H,27,28,29,30).
What are the key properties of methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate?
methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,6-bis(3-methylmorpholin-4-yl)-7H-purin-8-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 78097448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).