[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate

C27H34N4O2 — CID 91385750

IUPAC[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate
SMILESCc1ccc2c(N3CCN(CCc4cccc(OC(=O)NCC(C)C)c4)CC3)cccc2n1
InChIInChI=1S/C27H34N4O2/c1-20(2)19-28-27(32)33-23-7-4-6-22(18-23)12-13-30-14-16-31(17-15-30)26-9-5-8-25-24(26)11-10-21(3)29-25/h4-11,18,20H,12-17,19H2,1-3H3,(H,28,32)
InChIKeyGZENWCVOJUDEAT-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.65
Rot. Bonds7

About [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate

[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate (PubChem CID 91385750) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate
PubChem CID91385750
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate
SMILESCc1ccc2c(N3CCN(CCc4cccc(OC(=O)NCC(C)C)c4)CC3)cccc2n1
InChIInChI=1S/C27H34N4O2/c1-20(2)19-28-27(32)33-23-7-4-6-22(18-23)12-13-30-14-16-31(17-15-30)26-9-5-8-25-24(26)11-10-21(3)29-25/h4-11,18,20H,12-17,19H2,1-3H3,(H,28,32)
InChIKeyGZENWCVOJUDEAT-UHFFFAOYSA-N
XLogP4.65
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate?
The IUPAC name of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate (CID 91385750) is [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate.
What is the SMILES notation for [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate?
The canonical SMILES for [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate is Cc1ccc2c(N3CCN(CCc4cccc(OC(=O)NCC(C)C)c4)CC3)cccc2n1.
What is the InChIKey of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate?
The InChIKey is GZENWCVOJUDEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20(2)19-28-27(32)33-23-7-4-6-22(18-23)12-13-30-14-16-31(17-15-30)26-9-5-8-25-24(26)11-10-21(3)29-25/h4-11,18,20H,12-17,19H2,1-3H3,(H,28,32).
What are the key properties of [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate?
[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate has a molecular weight of 446.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate is sourced from PubChem (CID 91385750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).