8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C21H30N4O — CID 141356751

IUPAC8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C
InChIInChI=1S/C21H30N4O/c1-15-13-25(10-9-24(15)2)21-18(12-22)17-8-11-26-14-19(17)20(23-21)16-6-4-3-5-7-16/h15-16H,3-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyGGAWDULHUMDBGE-OAHLLOKOSA-N
MW354.50 g/mol
LogP3.21
Rot. Bonds2

About 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 141356751) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID141356751
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C
InChIInChI=1S/C21H30N4O/c1-15-13-25(10-9-24(15)2)21-18(12-22)17-8-11-26-14-19(17)20(23-21)16-6-4-3-5-7-16/h15-16H,3-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyGGAWDULHUMDBGE-OAHLLOKOSA-N
XLogP3.21
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 141356751) is 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is C[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C.
What is the InChIKey of 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is GGAWDULHUMDBGE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15-13-25(10-9-24(15)2)21-18(12-22)17-8-11-26-14-19(17)20(23-21)16-6-4-3-5-7-16/h15-16H,3-11,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 354.50 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 141356751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).