5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C30H32ClN7O3 — CID 118558560

IUPAC5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N[C@H](c3ccccc3)[C@H](C)O)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C30H32ClN7O3/c1-17-11-13-19(14-12-17)16-38-25-24(21-9-6-10-22(31)15-21)32-27(28-36-37-30(40)41-28)34-26(25)35-29(38)33-23(18(2)39)20-7-4-3-5-8-20/h3-10,15,17-19,23,39H,11-14,16H2,1-2H3,(H,37,40)(H,32,33,34,35)/t17?,18-,19?,23-/m0/s1
InChIKeyZLCSRDSCPDWZAV-MUVBPKFCSA-N
MW574.09 g/mol
LogP5.85
Rot. Bonds8

About 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 118558560) has the molecular formula C30H32ClN7O3 and a molecular weight of 574.09 g/mol. Its IUPAC name is 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID118558560
Molecular FormulaC30H32ClN7O3
Molecular Weight574.09 g/mol
Exact Mass573.23
IUPAC Name5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N[C@H](c3ccccc3)[C@H](C)O)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C30H32ClN7O3/c1-17-11-13-19(14-12-17)16-38-25-24(21-9-6-10-22(31)15-21)32-27(28-36-37-30(40)41-28)34-26(25)35-29(38)33-23(18(2)39)20-7-4-3-5-8-20/h3-10,15,17-19,23,39H,11-14,16H2,1-2H3,(H,37,40)(H,32,33,34,35)/t17?,18-,19?,23-/m0/s1
InChIKeyZLCSRDSCPDWZAV-MUVBPKFCSA-N
XLogP5.85
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 118558560) is 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N[C@H](c3ccccc3)[C@H](C)O)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZLCSRDSCPDWZAV-MUVBPKFCSA-N. The full InChI is InChI=1S/C30H32ClN7O3/c1-17-11-13-19(14-12-17)16-38-25-24(21-9-6-10-22(31)15-21)32-27(28-36-37-30(40)41-28)34-26(25)35-29(38)33-23(18(2)39)20-7-4-3-5-8-20/h3-10,15,17-19,23,39H,11-14,16H2,1-2H3,(H,37,40)(H,32,33,34,35)/t17?,18-,19?,23-/m0/s1.
What are the key properties of 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 574.09 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-chlorophenyl)-8-[[(1R,2S)-2-hydroxy-1-phenylpropyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 118558560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).