7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine

C29H27ClN4 — CID 143278241

IUPAC7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(C4c5cc#ccc5Cc5ccccc54)CC3)ccnc2c1
InChIInChI=1S/C29H27ClN4/c30-23-9-10-26-27(11-12-31-28(26)20-23)32-13-14-33-15-17-34(18-16-33)29-24-7-3-1-5-21(24)19-22-6-2-4-8-25(22)29/h1,3,5-12,20,29H,13-19H2,(H,31,32)
InChIKeyWFEUBEJIWZUPKQ-UHFFFAOYSA-N
MW467.02 g/mol
LogP5.21
Rot. Bonds5

About 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 143278241) has the molecular formula C29H27ClN4 and a molecular weight of 467.02 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID143278241
Molecular FormulaC29H27ClN4
Molecular Weight467.02 g/mol
Exact Mass466.19
IUPAC Name7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(C4c5cc#ccc5Cc5ccccc54)CC3)ccnc2c1
InChIInChI=1S/C29H27ClN4/c30-23-9-10-26-27(11-12-31-28(26)20-23)32-13-14-33-15-17-34(18-16-33)29-24-7-3-1-5-21(24)19-22-6-2-4-8-25(22)29/h1,3,5-12,20,29H,13-19H2,(H,31,32)
InChIKeyWFEUBEJIWZUPKQ-UHFFFAOYSA-N
XLogP5.21
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine (CID 143278241) is 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine is Clc1ccc2c(NCCN3CCN(C4c5cc#ccc5Cc5ccccc54)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is WFEUBEJIWZUPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4/c30-23-9-10-26-27(11-12-31-28(26)20-23)32-13-14-33-15-17-34(18-16-33)29-24-7-3-1-5-21(24)19-22-6-2-4-8-25(22)29/h1,3,5-12,20,29H,13-19H2,(H,31,32).
What are the key properties of 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 467.02 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-(2,3-didehydro-9,10-dihydroanthracen-9-yl)piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 143278241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).