N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine

C38H45N5O2S — CID 134131347

IUPACN-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIInChI=1S/C38H45N5O2S/c44-46(45,30-14-5-4-6-15-30)43-25-22-33-36(20-13-21-37(33)43)42-28-26-41(27-29-42)24-12-3-1-2-11-23-39-38-31-16-7-9-18-34(31)40-35-19-10-8-17-32(35)38/h4-7,9,13-16,18,20-22,25H,1-3,8,10-12,17,19,23-24,26-29H2,(H,39,40)
InChIKeyQVCWJIWRPGTNSS-UHFFFAOYSA-N
MW635.88 g/mol
LogP7.49
Rot. Bonds12

About N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine

N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 134131347) has the molecular formula C38H45N5O2S and a molecular weight of 635.88 g/mol. Its IUPAC name is N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID134131347
Molecular FormulaC38H45N5O2S
Molecular Weight635.88 g/mol
Exact Mass635.33
IUPAC NameN-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIInChI=1S/C38H45N5O2S/c44-46(45,30-14-5-4-6-15-30)43-25-22-33-36(20-13-21-37(33)43)42-28-26-41(27-29-42)24-12-3-1-2-11-23-39-38-31-16-7-9-18-34(31)40-35-19-10-8-17-32(35)38/h4-7,9,13-16,18,20-22,25H,1-3,8,10-12,17,19,23-24,26-29H2,(H,39,40)
InChIKeyQVCWJIWRPGTNSS-UHFFFAOYSA-N
XLogP7.49
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 134131347) is N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21.
What is the InChIKey of N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is QVCWJIWRPGTNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O2S/c44-46(45,30-14-5-4-6-15-30)43-25-22-33-36(20-13-21-37(33)43)42-28-26-41(27-29-42)24-12-3-1-2-11-23-39-38-31-16-7-9-18-34(31)40-35-19-10-8-17-32(35)38/h4-7,9,13-16,18,20-22,25H,1-3,8,10-12,17,19,23-24,26-29H2,(H,39,40).
What are the key properties of N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 635.88 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 134131347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).