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

C30H41N5O2 — CID 67920167

IUPAC1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1C(c1c[nH]c(Cc2ccc(CN3CCCCC3=O)n2C)c1)N1CCNCC1
InChIInChI=1S/C30H41N5O2/c1-22(2)37-28-9-5-4-8-27(28)30(34-16-13-31-14-17-34)23-18-24(32-20-23)19-25-11-12-26(33(25)3)21-35-15-7-6-10-29(35)36/h4-5,8-9,11-12,18,20,22,30-32H,6-7,10,13-17,19,21H2,1-3H3
InChIKeyILPIKTSWABTVJY-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.24
Rot. Bonds9

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

1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one (PubChem CID 67920167) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
PubChem CID67920167
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one
SMILESCC(C)Oc1ccccc1C(c1c[nH]c(Cc2ccc(CN3CCCCC3=O)n2C)c1)N1CCNCC1
InChIInChI=1S/C30H41N5O2/c1-22(2)37-28-9-5-4-8-27(28)30(34-16-13-31-14-17-34)23-18-24(32-20-23)19-25-11-12-26(33(25)3)21-35-15-7-6-10-29(35)36/h4-5,8-9,11-12,18,20,22,30-32H,6-7,10,13-17,19,21H2,1-3H3
InChIKeyILPIKTSWABTVJY-UHFFFAOYSA-N
XLogP4.24
TPSA65.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one?
The IUPAC name of 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one (CID 67920167) is 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one is CC(C)Oc1ccccc1C(c1c[nH]c(Cc2ccc(CN3CCCCC3=O)n2C)c1)N1CCNCC1.
What is the InChIKey of 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one?
The InChIKey is ILPIKTSWABTVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-22(2)37-28-9-5-4-8-27(28)30(34-16-13-31-14-17-34)23-18-24(32-20-23)19-25-11-12-26(33(25)3)21-35-15-7-6-10-29(35)36/h4-5,8-9,11-12,18,20,22,30-32H,6-7,10,13-17,19,21H2,1-3H3.
What are the key properties of 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one?
1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one has a molecular weight of 503.69 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[[4-[piperazin-1-yl-(2-propan-2-yloxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]pyrrol-2-yl]methyl]piperidin-2-one is sourced from PubChem (CID 67920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).