3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C24H31N5O3 — CID 95087156

IUPAC3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc(N2C[C@H](C)C[C@H](C)C2)c2c(C)noc2n1
InChIInChI=1S/C24H31N5O3/c1-15-11-16(2)14-29(13-15)23-22-17(3)28-32-24(22)27-20(26-23)9-10-21(30)25-12-18-7-5-6-8-19(18)31-4/h5-8,15-16H,9-14H2,1-4H3,(H,25,30)/t15-,16+
InChIKeyZJZKHAHMCISUFM-IYBDPMFKSA-N
MW437.54 g/mol
LogP3.67
Rot. Bonds7

About 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 95087156) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID95087156
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc(N2C[C@H](C)C[C@H](C)C2)c2c(C)noc2n1
InChIInChI=1S/C24H31N5O3/c1-15-11-16(2)14-29(13-15)23-22-17(3)28-32-24(22)27-20(26-23)9-10-21(30)25-12-18-7-5-6-8-19(18)31-4/h5-8,15-16H,9-14H2,1-4H3,(H,25,30)/t15-,16+
InChIKeyZJZKHAHMCISUFM-IYBDPMFKSA-N
XLogP3.67
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 95087156) is 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCc1nc(N2C[C@H](C)C[C@H](C)C2)c2c(C)noc2n1.
What is the InChIKey of 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is ZJZKHAHMCISUFM-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15-11-16(2)14-29(13-15)23-22-17(3)28-32-24(22)27-20(26-23)9-10-21(30)25-12-18-7-5-6-8-19(18)31-4/h5-8,15-16H,9-14H2,1-4H3,(H,25,30)/t15-,16+.
What are the key properties of 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 437.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 95087156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).