8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol

C25H29N7O2 — CID 71523054

IUPAC8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1COCCN1c1nc(N2C3CCC2CC(O)C3)nc2nc(-c3cccc4[nH]ccc34)[nH]c12
InChIInChI=1S/C25H29N7O2/c1-14-13-34-10-9-31(14)24-21-23(28-22(27-21)19-3-2-4-20-18(19)7-8-26-20)29-25(30-24)32-15-5-6-16(32)12-17(33)11-15/h2-4,7-8,14-17,26,33H,5-6,9-13H2,1H3,(H,27,28,29,30)/t14-,15?,16?,17?/m1/s1
InChIKeyHKMXXHKTMIWFCH-UKBSLWIUSA-N
MW459.55 g/mol
LogP3.22
Rot. Bonds3

About 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol

8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 71523054) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID71523054
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC[C@@H]1COCCN1c1nc(N2C3CCC2CC(O)C3)nc2nc(-c3cccc4[nH]ccc34)[nH]c12
InChIInChI=1S/C25H29N7O2/c1-14-13-34-10-9-31(14)24-21-23(28-22(27-21)19-3-2-4-20-18(19)7-8-26-20)29-25(30-24)32-15-5-6-16(32)12-17(33)11-15/h2-4,7-8,14-17,26,33H,5-6,9-13H2,1H3,(H,27,28,29,30)/t14-,15?,16?,17?/m1/s1
InChIKeyHKMXXHKTMIWFCH-UKBSLWIUSA-N
XLogP3.22
TPSA106.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol (CID 71523054) is 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol is C[C@@H]1COCCN1c1nc(N2C3CCC2CC(O)C3)nc2nc(-c3cccc4[nH]ccc34)[nH]c12.
What is the InChIKey of 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is HKMXXHKTMIWFCH-UKBSLWIUSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-14-13-34-10-9-31(14)24-21-23(28-22(27-21)19-3-2-4-20-18(19)7-8-26-20)29-25(30-24)32-15-5-6-16(32)12-17(33)11-15/h2-4,7-8,14-17,26,33H,5-6,9-13H2,1H3,(H,27,28,29,30)/t14-,15?,16?,17?/m1/s1.
What are the key properties of 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 459.55 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 71523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).