(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide

C26H35N7O — CID 158665731

IUPAC(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)nn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35N7O/c1-20-17-32(25-9-8-24(16-27)29-30-25)18-21(2)33(20)26(34)28-13-10-22-11-14-31(15-12-22)19-23-6-4-3-5-7-23/h3-9,20-22H,10-15,17-19H2,1-2H3,(H,28,34)/t20-,21+
InChIKeyIDIFGUYBAUORID-OYRHEFFESA-N
MW461.61 g/mol
LogP3.26
Rot. Bonds6

About (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide

(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 158665731) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
PubChem CID158665731
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)nn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35N7O/c1-20-17-32(25-9-8-24(16-27)29-30-25)18-21(2)33(20)26(34)28-13-10-22-11-14-31(15-12-22)19-23-6-4-3-5-7-23/h3-9,20-22H,10-15,17-19H2,1-2H3,(H,28,34)/t20-,21+
InChIKeyIDIFGUYBAUORID-OYRHEFFESA-N
XLogP3.26
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide (CID 158665731) is (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(C#N)nn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is IDIFGUYBAUORID-OYRHEFFESA-N. The full InChI is InChI=1S/C26H35N7O/c1-20-17-32(25-9-8-24(16-27)29-30-25)18-21(2)33(20)26(34)28-13-10-22-11-14-31(15-12-22)19-23-6-4-3-5-7-23/h3-9,20-22H,10-15,17-19H2,1-2H3,(H,28,34)/t20-,21+.
What are the key properties of (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide?
(2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-cyanopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 158665731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).