1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole

C29H39N5O — CID 171566083

IUPAC1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
SMILESCC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5COC5)CC4)c4ncn(C)c4c3)cc2)CC1
InChIInChI=1S/C29H39N5O/c1-21(2)32-12-14-34(15-13-32)25-6-4-22(5-7-25)24-16-27(29-28(17-24)31(3)20-30-29)23-8-10-33(11-9-23)26-18-35-19-26/h4-7,16-17,20-21,23,26H,8-15,18-19H2,1-3H3
InChIKeyPNDMCLPXZVKWDP-UHFFFAOYSA-N
MW473.67 g/mol
LogP4.35
Rot. Bonds5

About 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole

1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole (PubChem CID 171566083) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
PubChem CID171566083
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
SMILESCC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5COC5)CC4)c4ncn(C)c4c3)cc2)CC1
InChIInChI=1S/C29H39N5O/c1-21(2)32-12-14-34(15-13-32)25-6-4-22(5-7-25)24-16-27(29-28(17-24)31(3)20-30-29)23-8-10-33(11-9-23)26-18-35-19-26/h4-7,16-17,20-21,23,26H,8-15,18-19H2,1-3H3
InChIKeyPNDMCLPXZVKWDP-UHFFFAOYSA-N
XLogP4.35
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The IUPAC name of 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole (CID 171566083) is 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The canonical SMILES for 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole is CC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5COC5)CC4)c4ncn(C)c4c3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The InChIKey is PNDMCLPXZVKWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O/c1-21(2)32-12-14-34(15-13-32)25-6-4-22(5-7-25)24-16-27(29-28(17-24)31(3)20-30-29)23-8-10-33(11-9-23)26-18-35-19-26/h4-7,16-17,20-21,23,26H,8-15,18-19H2,1-3H3.
What are the key properties of 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole has a molecular weight of 473.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole is sourced from PubChem (CID 171566083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).