8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C29H44N6O2 — CID 90325257

IUPAC8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC4CCCCC43)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H44N6O2/c1-18-12-14-20(15-13-18)17-35-24-25(30-19(2)21-8-5-9-21)31-27(28(36)37)32-26(24)33-29(35)34-16-6-10-22-7-3-4-11-23(22)34/h18-23H,3-17H2,1-2H3,(H,36,37)(H,30,31,32)/t18?,19-,20?,22?,23?/m1/s1
InChIKeyKOJCLWPAGMFLHG-LTMODYDNSA-N
MW508.71 g/mol
LogP6.11
Rot. Bonds7

About 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90325257) has the molecular formula C29H44N6O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90325257
Molecular FormulaC29H44N6O2
Molecular Weight508.71 g/mol
Exact Mass508.35
IUPAC Name8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC4CCCCC43)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H44N6O2/c1-18-12-14-20(15-13-18)17-35-24-25(30-19(2)21-8-5-9-21)31-27(28(36)37)32-26(24)33-29(35)34-16-6-10-22-7-3-4-11-23(22)34/h18-23H,3-17H2,1-2H3,(H,36,37)(H,30,31,32)/t18?,19-,20?,22?,23?/m1/s1
InChIKeyKOJCLWPAGMFLHG-LTMODYDNSA-N
XLogP6.11
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90325257) is 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCC4CCCCC43)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is KOJCLWPAGMFLHG-LTMODYDNSA-N. The full InChI is InChI=1S/C29H44N6O2/c1-18-12-14-20(15-13-18)17-35-24-25(30-19(2)21-8-5-9-21)31-27(28(36)37)32-26(24)33-29(35)34-16-6-10-22-7-3-4-11-23(22)34/h18-23H,3-17H2,1-2H3,(H,36,37)(H,30,31,32)/t18?,19-,20?,22?,23?/m1/s1.
What are the key properties of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 508.71 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).