[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone

C29H36N4O2 — CID 45268070

IUPAC[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone
SMILESCCCN(CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C29H36N4O2/c1-2-12-32(25-10-11-26-22(20-25)7-5-9-28(26)34)16-13-31-14-17-33(18-15-31)29(35)24-19-23-6-3-4-8-27(23)30-21-24/h3-9,19,21,25,34H,2,10-18,20H2,1H3
InChIKeyCORRNILCUDTMSS-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.97
Rot. Bonds7

About [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone

[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone (PubChem CID 45268070) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone.

Molecular Properties

Compound Name[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone
PubChem CID45268070
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone
SMILESCCCN(CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C29H36N4O2/c1-2-12-32(25-10-11-26-22(20-25)7-5-9-28(26)34)16-13-31-14-17-33(18-15-31)29(35)24-19-23-6-3-4-8-27(23)30-21-24/h3-9,19,21,25,34H,2,10-18,20H2,1H3
InChIKeyCORRNILCUDTMSS-UHFFFAOYSA-N
XLogP3.97
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone?
The IUPAC name of [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone (CID 45268070) is [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone.
What is the SMILES notation for [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone?
The canonical SMILES for [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone is CCCN(CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)C1CCc2c(O)cccc2C1.
What is the InChIKey of [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone?
The InChIKey is CORRNILCUDTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-2-12-32(25-10-11-26-22(20-25)7-5-9-28(26)34)16-13-31-14-17-33(18-15-31)29(35)24-19-23-6-3-4-8-27(23)30-21-24/h3-9,19,21,25,34H,2,10-18,20H2,1H3.
What are the key properties of [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone?
[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone has a molecular weight of 472.63 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]piperazin-1-yl]-quinolin-3-ylmethanone is sourced from PubChem (CID 45268070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).