4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

C30H29N5O2 — CID 118407498

IUPAC4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)C)cn3)C(=O)C2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C30H29N5O2/c1-30(2,3)22-12-13-26(32-17-22)35-15-14-34(19-27(35)36)25-18-33-28-23(6-5-7-24(28)29(25)37-4)21-10-8-20(16-31)9-11-21/h5-13,17-18H,14-15,19H2,1-4H3
InChIKeyLYNVDVCUEBKMPL-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.33
Rot. Bonds4

About 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407498) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407498
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)C)cn3)C(=O)C2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C30H29N5O2/c1-30(2,3)22-12-13-26(32-17-22)35-15-14-34(19-27(35)36)25-18-33-28-23(6-5-7-24(28)29(25)37-4)21-10-8-20(16-31)9-11-21/h5-13,17-18H,14-15,19H2,1-4H3
InChIKeyLYNVDVCUEBKMPL-UHFFFAOYSA-N
XLogP5.33
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407498) is 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(N2CCN(c3ccc(C(C)(C)C)cn3)C(=O)C2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is LYNVDVCUEBKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-30(2,3)22-12-13-26(32-17-22)35-15-14-34(19-27(35)36)25-18-33-28-23(6-5-7-24(28)29(25)37-4)21-10-8-20(16-31)9-11-21/h5-13,17-18H,14-15,19H2,1-4H3.
What are the key properties of 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 491.60 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).