3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C18H25N3OS — CID 658997

IUPAC3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)Sc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C18H25N3OS/c1-12(2)23-17-14(10-19)13-9-18(3,4)22-11-15(13)16(20-17)21-7-5-6-8-21/h12H,5-9,11H2,1-4H3
InChIKeyFKMQPNLAOTYLQI-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.91
Rot. Bonds3

About 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658997) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658997
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)Sc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C18H25N3OS/c1-12(2)23-17-14(10-19)13-9-18(3,4)22-11-15(13)16(20-17)21-7-5-6-8-21/h12H,5-9,11H2,1-4H3
InChIKeyFKMQPNLAOTYLQI-UHFFFAOYSA-N
XLogP3.91
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 658997) is 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)Sc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is FKMQPNLAOTYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12(2)23-17-14(10-19)13-9-18(3,4)22-11-15(13)16(20-17)21-7-5-6-8-21/h12H,5-9,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 331.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-propan-2-ylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).