1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one

C27H40N4O2 — CID 15724480

IUPAC1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIInChI=1S/C27H40N4O2/c1-22(2)33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)20-23-13-14-24(28(23)3)21-31-15-9-5-4-6-12-27(31)32/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3
InChIKeySJPZXDLVLGJNJW-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.43
Rot. Bonds7

About 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one

1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one (PubChem CID 15724480) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one
PubChem CID15724480
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIInChI=1S/C27H40N4O2/c1-22(2)33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)20-23-13-14-24(28(23)3)21-31-15-9-5-4-6-12-27(31)32/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3
InChIKeySJPZXDLVLGJNJW-UHFFFAOYSA-N
XLogP4.43
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one (CID 15724480) is 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one is CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1.
What is the InChIKey of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one?
The InChIKey is SJPZXDLVLGJNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-22(2)33-26-11-8-7-10-25(26)30-18-16-29(17-19-30)20-23-13-14-24(28(23)3)21-31-15-9-5-4-6-12-27(31)32/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3.
What are the key properties of 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one?
1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one has a molecular weight of 452.64 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]azocan-2-one is sourced from PubChem (CID 15724480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).