3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C24H30N4O2S — CID 71119608

IUPAC3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccsc3)C(C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C24H30N4O2S/c1-15(2)21-20-13-30-24(4,5)10-18(20)19(11-25)22(26-21)27-7-8-28(16(3)12-27)23(29)17-6-9-31-14-17/h6,9,14-16H,7-8,10,12-13H2,1-5H3
InChIKeyYKCRJAREYKIRJD-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.34
Rot. Bonds3

About 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71119608) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID71119608
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)c3ccsc3)C(C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C24H30N4O2S/c1-15(2)21-20-13-30-24(4,5)10-18(20)19(11-25)22(26-21)27-7-8-28(16(3)12-27)23(29)17-6-9-31-14-17/h6,9,14-16H,7-8,10,12-13H2,1-5H3
InChIKeyYKCRJAREYKIRJD-UHFFFAOYSA-N
XLogP4.34
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 71119608) is 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)c1nc(N2CCN(C(=O)c3ccsc3)C(C)C2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is YKCRJAREYKIRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15(2)21-20-13-30-24(4,5)10-18(20)19(11-25)22(26-21)27-7-8-28(16(3)12-27)23(29)17-6-9-31-14-17/h6,9,14-16H,7-8,10,12-13H2,1-5H3.
What are the key properties of 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 438.60 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[3-methyl-4-(thiophene-3-carbonyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71119608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).