9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide

C24H27N7O3 — CID 66802128

IUPAC9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC2(O)CC2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C24H27N7O3/c1-2-31-19-17(29-20(31)21(32)25-13-23(34)7-8-23)18(26-14-27-19)30-11-9-24(10-12-30)15-5-3-4-6-16(15)28-22(24)33/h3-6,14,34H,2,7-13H2,1H3,(H,25,32)(H,28,33)
InChIKeyDJSYHVJERWJPBO-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.59
Rot. Bonds5

About 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide

9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide (PubChem CID 66802128) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide.

Molecular Properties

Compound Name9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide
PubChem CID66802128
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide
SMILESCCn1c(C(=O)NCC2(O)CC2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C24H27N7O3/c1-2-31-19-17(29-20(31)21(32)25-13-23(34)7-8-23)18(26-14-27-19)30-11-9-24(10-12-30)15-5-3-4-6-16(15)28-22(24)33/h3-6,14,34H,2,7-13H2,1H3,(H,25,32)(H,28,33)
InChIKeyDJSYHVJERWJPBO-UHFFFAOYSA-N
XLogP1.59
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide?
The IUPAC name of 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide (CID 66802128) is 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide.
What is the SMILES notation for 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide?
The canonical SMILES for 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide is CCn1c(C(=O)NCC2(O)CC2)nc2c(N3CCC4(CC3)C(=O)Nc3ccccc34)ncnc21.
What is the InChIKey of 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide?
The InChIKey is DJSYHVJERWJPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-2-31-19-17(29-20(31)21(32)25-13-23(34)7-8-23)18(26-14-27-19)30-11-9-24(10-12-30)15-5-3-4-6-16(15)28-22(24)33/h3-6,14,34H,2,7-13H2,1H3,(H,25,32)(H,28,33).
What are the key properties of 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide?
9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-[(1-hydroxycyclopropyl)methyl]-6-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)purine-8-carboxamide is sourced from PubChem (CID 66802128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).