3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one

C28H38N4O3 — CID 23850356

IUPAC3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one
SMILESCOc1ccc(CN(CCCN2CCN(CCCN)CC2)Cc2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H38N4O3/c1-34-25-10-8-23(9-11-25)20-32(15-5-14-31-18-16-30(17-19-31)13-4-12-29)21-24-22-35-27-7-3-2-6-26(27)28(24)33/h2-3,6-11,22H,4-5,12-21,29H2,1H3
InChIKeyAWBZBIOCKZTGCY-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.16
Rot. Bonds12

About 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one

3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one (PubChem CID 23850356) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one
PubChem CID23850356
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one
SMILESCOc1ccc(CN(CCCN2CCN(CCCN)CC2)Cc2coc3ccccc3c2=O)cc1
InChIInChI=1S/C28H38N4O3/c1-34-25-10-8-23(9-11-25)20-32(15-5-14-31-18-16-30(17-19-31)13-4-12-29)21-24-22-35-27-7-3-2-6-26(27)28(24)33/h2-3,6-11,22H,4-5,12-21,29H2,1H3
InChIKeyAWBZBIOCKZTGCY-UHFFFAOYSA-N
XLogP3.16
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one?
The IUPAC name of 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one (CID 23850356) is 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one.
What is the SMILES notation for 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one?
The canonical SMILES for 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one is COc1ccc(CN(CCCN2CCN(CCCN)CC2)Cc2coc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one?
The InChIKey is AWBZBIOCKZTGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-34-25-10-8-23(9-11-25)20-32(15-5-14-31-18-16-30(17-19-31)13-4-12-29)21-24-22-35-27-7-3-2-6-26(27)28(24)33/h2-3,6-11,22H,4-5,12-21,29H2,1H3.
What are the key properties of 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one?
3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one has a molecular weight of 478.64 g/mol, XLogP of 3.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one is sourced from PubChem (CID 23850356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).