1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine

C27H41N5O — CID 135183423

IUPAC1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine
SMILESCC(C)c1ccc(N2CCN(C(C)CCC(C)c3ccc(OC4CN(C)C4)cn3)CC2)cn1
InChIInChI=1S/C27H41N5O/c1-20(2)26-10-8-23(16-28-26)32-14-12-31(13-15-32)22(4)7-6-21(3)27-11-9-24(17-29-27)33-25-18-30(5)19-25/h8-11,16-17,20-22,25H,6-7,12-15,18-19H2,1-5H3
InChIKeyOSEGFRXEKLAEPN-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.39
Rot. Bonds9

About 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine

1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine (PubChem CID 135183423) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine
PubChem CID135183423
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC Name1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine
SMILESCC(C)c1ccc(N2CCN(C(C)CCC(C)c3ccc(OC4CN(C)C4)cn3)CC2)cn1
InChIInChI=1S/C27H41N5O/c1-20(2)26-10-8-23(16-28-26)32-14-12-31(13-15-32)22(4)7-6-21(3)27-11-9-24(17-29-27)33-25-18-30(5)19-25/h8-11,16-17,20-22,25H,6-7,12-15,18-19H2,1-5H3
InChIKeyOSEGFRXEKLAEPN-UHFFFAOYSA-N
XLogP4.39
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine?
The IUPAC name of 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine (CID 135183423) is 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine.
What is the SMILES notation for 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine?
The canonical SMILES for 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine is CC(C)c1ccc(N2CCN(C(C)CCC(C)c3ccc(OC4CN(C)C4)cn3)CC2)cn1.
What is the InChIKey of 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine?
The InChIKey is OSEGFRXEKLAEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O/c1-20(2)26-10-8-23(16-28-26)32-14-12-31(13-15-32)22(4)7-6-21(3)27-11-9-24(17-29-27)33-25-18-30(5)19-25/h8-11,16-17,20-22,25H,6-7,12-15,18-19H2,1-5H3.
What are the key properties of 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine?
1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine has a molecular weight of 451.66 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]hexan-2-yl]-4-(6-propan-2-yl-3-pyridinyl)piperazine is sourced from PubChem (CID 135183423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).