1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one

C25H26N8O2 — CID 123863215

IUPAC1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCn1c(C(O)NCc2ccncc2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C25H26N8O2/c1-32-20-19(31-22(32)23(34)27-14-16-6-10-26-11-7-16)21(29-15-28-20)33-12-8-25(9-13-33)17-4-2-3-5-18(17)30-24(25)35/h2-7,10-11,15,23,27,34H,8-9,12-14H2,1H3,(H,30,35)
InChIKeyQLIJRZQQFNEZFM-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.03
Rot. Bonds5

About 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one

1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 123863215) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID123863215
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one
SMILESCn1c(C(O)NCc2ccncc2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C25H26N8O2/c1-32-20-19(31-22(32)23(34)27-14-16-6-10-26-11-7-16)21(29-15-28-20)33-12-8-25(9-13-33)17-4-2-3-5-18(17)30-24(25)35/h2-7,10-11,15,23,27,34H,8-9,12-14H2,1H3,(H,30,35)
InChIKeyQLIJRZQQFNEZFM-UHFFFAOYSA-N
XLogP2.03
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one (CID 123863215) is 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one is Cn1c(C(O)NCc2ccncc2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21.
What is the InChIKey of 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is QLIJRZQQFNEZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-32-20-19(31-22(32)23(34)27-14-16-6-10-26-11-7-16)21(29-15-28-20)33-12-8-25(9-13-33)17-4-2-3-5-18(17)30-24(25)35/h2-7,10-11,15,23,27,34H,8-9,12-14H2,1H3,(H,30,35).
What are the key properties of 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one?
1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 470.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[8-[hydroxy-(pyridin-4-ylmethylamino)methyl]-9-methylpurin-6-yl]spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 123863215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).