2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H31N3O4 — CID 97263540

IUPAC2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCCCc1nc(OCC(=O)NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C22H31N3O4/c1-4-5-8-19-18-13-29-22(2,3)10-16(18)17(11-23)21(25-19)28-14-20(26)24-12-15-7-6-9-27-15/h15H,4-10,12-14H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyVFHJRSSIRUTGBK-OAHLLOKOSA-N
MW401.51 g/mol
LogP2.82
Rot. Bonds8

About 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 97263540) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID97263540
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCCCc1nc(OCC(=O)NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C22H31N3O4/c1-4-5-8-19-18-13-29-22(2,3)10-16(18)17(11-23)21(25-19)28-14-20(26)24-12-15-7-6-9-27-15/h15H,4-10,12-14H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyVFHJRSSIRUTGBK-OAHLLOKOSA-N
XLogP2.82
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate
CID 71827184
2-[4-(5-cyano-3,3-dimethyl-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridin-8-yl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97264271
2-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazin-1-yl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 29105278
2-(3-chloro-4-cyanophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 99830322
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 168587281
2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539
2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 2922415
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39819010
2-naphthalen-2-yloxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 874788
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
2-(4-butoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54820456

Frequently Asked Questions

What is the IUPAC name of 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 97263540) is 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCCCc1nc(OCC(=O)NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is VFHJRSSIRUTGBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-5-8-19-18-13-29-22(2,3)10-16(18)17(11-23)21(25-19)28-14-20(26)24-12-15-7-6-9-27-15/h15H,4-10,12-14H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 97263540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).