4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile

C15H24N4O — CID 100771190

IUPAC4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
SMILESCOCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C15H24N4O/c1-11-6-12(2)10-18(9-11)15-14(17)7-13(8-16)19(15)4-5-20-3/h7,11-12H,4-6,9-10,17H2,1-3H3/t11-,12+
InChIKeySWJJNXDGBGHRTG-TXEJJXNPSA-N
MW276.38 g/mol
LogP2.07
Rot. Bonds4

About 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile

4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile (PubChem CID 100771190) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
PubChem CID100771190
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
SMILESCOCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C15H24N4O/c1-11-6-12(2)10-18(9-11)15-14(17)7-13(8-16)19(15)4-5-20-3/h7,11-12H,4-6,9-10,17H2,1-3H3/t11-,12+
InChIKeySWJJNXDGBGHRTG-TXEJJXNPSA-N
XLogP2.07
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile (CID 100771190) is 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile is COCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
The InChIKey is SWJJNXDGBGHRTG-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H24N4O/c1-11-6-12(2)10-18(9-11)15-14(17)7-13(8-16)19(15)4-5-20-3/h7,11-12H,4-6,9-10,17H2,1-3H3/t11-,12+.
What are the key properties of 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile?
4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100771190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).